N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine

C18H30BrNO3 — CID 29227055

IUPACN-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCCCOc1c(Br)cc(CNCCCOC(C)C)cc1OCC
InChIInChI=1S/C18H30BrNO3/c1-5-9-23-18-16(19)11-15(12-17(18)21-6-2)13-20-8-7-10-22-14(3)4/h11-12,14,20H,5-10,13H2,1-4H3
InChIKeyPKSVVMQINIPATG-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.54
Rot. Bonds12

About N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine

N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 29227055) has the molecular formula C18H30BrNO3 and a molecular weight of 388.35 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID29227055
Molecular FormulaC18H30BrNO3
Molecular Weight388.35 g/mol
Exact Mass387.14
IUPAC NameN-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCCCOc1c(Br)cc(CNCCCOC(C)C)cc1OCC
InChIInChI=1S/C18H30BrNO3/c1-5-9-23-18-16(19)11-15(12-17(18)21-6-2)13-20-8-7-10-22-14(3)4/h11-12,14,20H,5-10,13H2,1-4H3
InChIKeyPKSVVMQINIPATG-UHFFFAOYSA-N
XLogP4.54
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.54
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

N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylmethanamine
CID 29226744
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
N-[(4-butoxy-3-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 19590756
2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 113218805
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208829
N-[(3-bromo-5-ethoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804738
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17209125
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine (CID 29227055) is N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine is CCCOc1c(Br)cc(CNCCCOC(C)C)cc1OCC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is PKSVVMQINIPATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO3/c1-5-9-23-18-16(19)11-15(12-17(18)21-6-2)13-20-8-7-10-22-14(3)4/h11-12,14,20H,5-10,13H2,1-4H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 388.35 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 29227055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).