N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine

C16H22BrN3O — CID 29224809

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCCCn1ccnc1
InChIInChI=1S/C16H22BrN3O/c1-2-10-21-16-5-4-15(17)11-14(16)12-18-6-3-8-20-9-7-19-13-20/h4-5,7,9,11,13,18H,2-3,6,8,10,12H2,1H3
InChIKeyOXHYRKWCCSLYDM-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.61
Rot. Bonds9

About N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine

N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 29224809) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID29224809
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCOc1ccc(Br)cc1CNCCCn1ccnc1
InChIInChI=1S/C16H22BrN3O/c1-2-10-21-16-5-4-15(17)11-14(16)12-18-6-3-8-20-9-7-19-13-20/h4-5,7,9,11,13,18H,2-3,6,8,10,12H2,1H3
InChIKeyOXHYRKWCCSLYDM-UHFFFAOYSA-N
XLogP3.61
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.61
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-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156531
N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592081
N-[(3-bromo-4-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29222813
N-[(3,5-dichloro-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29225349
1-(5-bromo-2-propoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63237378
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[[5-bromo-2-(2-imidazol-1-ylethoxy)phenyl]methyl]cyclopropanamine
CID 60883681
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 66535681
5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-propoxyaniline
CID 82257655
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
4-imidazol-1-yl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
CID 61069061

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine (CID 29224809) is N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine is CCCOc1ccc(Br)cc1CNCCCn1ccnc1.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is OXHYRKWCCSLYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-2-10-21-16-5-4-15(17)11-14(16)12-18-6-3-8-20-9-7-19-13-20/h4-5,7,9,11,13,18H,2-3,6,8,10,12H2,1H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine?
N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 29224809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).