1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine

C16H27ClN2O2 — CID 114526354

IUPAC1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)cc(OC)c1OCCCN(C)C
InChIInChI=1S/C16H27ClN2O2/c1-5-14(18)10-12-9-13(17)11-15(20-4)16(12)21-8-6-7-19(2)3/h9,11,14H,5-8,10,18H2,1-4H3
InChIKeyITXRNORRKCSXTE-UHFFFAOYSA-N
MW314.86 g/mol
LogP2.96
Rot. Bonds9

About 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine

1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine (PubChem CID 114526354) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine
PubChem CID114526354
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)cc(OC)c1OCCCN(C)C
InChIInChI=1S/C16H27ClN2O2/c1-5-14(18)10-12-9-13(17)11-15(20-4)16(12)21-8-6-7-19(2)3/h9,11,14H,5-8,10,18H2,1-4H3
InChIKeyITXRNORRKCSXTE-UHFFFAOYSA-N
XLogP2.96
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667098
1-[5-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667102
1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine
CID 104667125
1-[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]butan-2-amine
CID 106439695
1-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968
1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
CID 104667028
1-[5-chloro-3-methoxy-2-(1,3-thiazol-2-ylmethoxy)phenyl]butan-2-amine
CID 104667100
1-[5-chloro-3-methoxy-2-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 104667097
2-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylethanamine
CID 104664745
1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine
CID 114526345
1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]butan-2-amine
CID 54929442
4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile
CID 54929145

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine?
The IUPAC name of 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine (CID 114526354) is 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine?
The canonical SMILES for 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine is CCC(N)Cc1cc(Cl)cc(OC)c1OCCCN(C)C.
What is the InChIKey of 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine?
The InChIKey is ITXRNORRKCSXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-5-14(18)10-12-9-13(17)11-15(20-4)16(12)21-8-6-7-19(2)3/h9,11,14H,5-8,10,18H2,1-4H3.
What are the key properties of 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine?
1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine has a molecular weight of 314.86 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine is sourced from PubChem (CID 114526354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).