N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine

C30H39ClN2O3 — CID 129049705

IUPACN-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine
SMILESCCCCNCCCOc1cccc(-c2cccc(COc3cc(OC)c(CN)cc3Cl)c2C)c1C
InChIInChI=1S/C30H39ClN2O3/c1-5-6-14-33-15-9-16-35-28-13-8-12-26(22(28)3)25-11-7-10-23(21(25)2)20-36-30-18-29(34-4)24(19-32)17-27(30)31/h7-8,10-13,17-18,33H,5-6,9,14-16,19-20,32H2,1-4H3
InChIKeyKUYZMKBEHSILPB-UHFFFAOYSA-N
MW511.11 g/mol
LogP6.83
Rot. Bonds14

About N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine

N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine (PubChem CID 129049705) has the molecular formula C30H39ClN2O3 and a molecular weight of 511.11 g/mol. Its IUPAC name is N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine
PubChem CID129049705
Molecular FormulaC30H39ClN2O3
Molecular Weight511.11 g/mol
Exact Mass510.26
IUPAC NameN-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine
SMILESCCCCNCCCOc1cccc(-c2cccc(COc3cc(OC)c(CN)cc3Cl)c2C)c1C
InChIInChI=1S/C30H39ClN2O3/c1-5-6-14-33-15-9-16-35-28-13-8-12-26(22(28)3)25-11-7-10-23(21(25)2)20-36-30-18-29(34-4)24(19-32)17-27(30)31/h7-8,10-13,17-18,33H,5-6,9,14-16,19-20,32H2,1-4H3
InChIKeyKUYZMKBEHSILPB-UHFFFAOYSA-N
XLogP6.83
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.11
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
CID 134294966
2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 174188564
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
CID 27274455
N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine
CID 2248430
2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid
CID 175144375
1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid
CID 145296168
[5-chloro-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-methylsulfanyl-3-pyridinyl)methoxy]phenyl]methanamine;3-hydroxypropanoic acid
CID 145296460
4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid
CID 135361971
3-(2-chlorophenoxy)-N-propylpropan-1-amine
CID 29015603
1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-carbamoyl-3-pyridinyl)methoxy]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129049448
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020338
5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
CID 134282624

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine?
The IUPAC name of N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine (CID 129049705) is N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine?
The canonical SMILES for N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine is CCCCNCCCOc1cccc(-c2cccc(COc3cc(OC)c(CN)cc3Cl)c2C)c1C.
What is the InChIKey of N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine?
The InChIKey is KUYZMKBEHSILPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O3/c1-5-6-14-33-15-9-16-35-28-13-8-12-26(22(28)3)25-11-7-10-23(21(25)2)20-36-30-18-29(34-4)24(19-32)17-27(30)31/h7-8,10-13,17-18,33H,5-6,9,14-16,19-20,32H2,1-4H3.
What are the key properties of N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine?
N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine has a molecular weight of 511.11 g/mol, XLogP of 6.83, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]butan-1-amine is sourced from PubChem (CID 129049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).