N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine

C18H24BrNO — CID 17056314

IUPACN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(-c2ccc(Br)c(C)c2)o1
InChIInChI=1S/C18H24BrNO/c1-3-4-5-6-11-20-13-16-8-10-18(21-16)15-7-9-17(19)14(2)12-15/h7-10,12,20H,3-6,11,13H2,1-2H3
InChIKeyNLPHDYZWFBMWOB-UHFFFAOYSA-N
MW350.30 g/mol
LogP5.69
Rot. Bonds8

About N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine (PubChem CID 17056314) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
PubChem CID17056314
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(-c2ccc(Br)c(C)c2)o1
InChIInChI=1S/C18H24BrNO/c1-3-4-5-6-11-20-13-16-8-10-18(21-16)15-7-9-17(19)14(2)12-15/h7-10,12,20H,3-6,11,13H2,1-2H3
InChIKeyNLPHDYZWFBMWOB-UHFFFAOYSA-N
XLogP5.69
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056331
N-[[5-(4-bromophenyl)furan-2-yl]methyl]pentan-1-amine
CID 4723764
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride
CID 17057126
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]heptan-1-amine
CID 4723512
N-[[5-(4-bromophenyl)furan-2-yl]methyl]butan-1-amine
CID 4723752
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-methylpropan-1-amine
CID 17056318
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 4724568
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]hexan-1-amine;hydrochloride
CID 17213045
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207474
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056385
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride
CID 17056319
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17056384

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine?
The IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine (CID 17056314) is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine?
The canonical SMILES for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine is CCCCCCNCc1ccc(-c2ccc(Br)c(C)c2)o1.
What is the InChIKey of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine?
The InChIKey is NLPHDYZWFBMWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-3-4-5-6-11-20-13-16-8-10-18(21-16)15-7-9-17(19)14(2)12-15/h7-10,12,20H,3-6,11,13H2,1-2H3.
What are the key properties of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine?
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine has a molecular weight of 350.30 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine is sourced from PubChem (CID 17056314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).