N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine

C20H25BrClNO — CID 4716815

IUPACN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H25BrClNO/c1-2-3-4-7-12-23-14-17-13-18(21)10-11-20(17)24-15-16-8-5-6-9-19(16)22/h5-6,8-11,13,23H,2-4,7,12,14-15H2,1H3
InChIKeyJNRNAIZTUNHIJF-UHFFFAOYSA-N
MW410.78 g/mol
LogP6.35
Rot. Bonds10

About N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine

N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine (PubChem CID 4716815) has the molecular formula C20H25BrClNO and a molecular weight of 410.78 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
PubChem CID4716815
Molecular FormulaC20H25BrClNO
Molecular Weight410.78 g/mol
Exact Mass409.08
IUPAC NameN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H25BrClNO/c1-2-3-4-7-12-23-14-17-13-18(21)10-11-20(17)24-15-16-8-5-6-9-19(16)22/h5-6,8-11,13,23H,2-4,7,12,14-15H2,1H3
InChIKeyJNRNAIZTUNHIJF-UHFFFAOYSA-N
XLogP6.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 56.35
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-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722755
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291027
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716843
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
CID 17207665
3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528632
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
CID 17207664
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17290924
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332470
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine?
The IUPAC name of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine (CID 4716815) is N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine?
The canonical SMILES for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine is CCCCCCNCc1cc(Br)ccc1OCc1ccccc1Cl.
What is the InChIKey of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine?
The InChIKey is JNRNAIZTUNHIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrClNO/c1-2-3-4-7-12-23-14-17-13-18(21)10-11-20(17)24-15-16-8-5-6-9-19(16)22/h5-6,8-11,13,23H,2-4,7,12,14-15H2,1H3.
What are the key properties of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine?
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine has a molecular weight of 410.78 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine is sourced from PubChem (CID 4716815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).