6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine

C20H27BrN2O — CID 67128562

IUPAC6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine
SMILESCOc1ccccc1CN(CCCCCCBr)Cc1ccccn1
InChIInChI=1S/C20H27BrN2O/c1-24-20-12-5-4-10-18(20)16-23(15-9-3-2-7-13-21)17-19-11-6-8-14-22-19/h4-6,8,10-12,14H,2-3,7,9,13,15-17H2,1H3
InChIKeySMPOKEQNERRTHM-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.05
Rot. Bonds11

About 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine

6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine (PubChem CID 67128562) has the molecular formula C20H27BrN2O and a molecular weight of 391.35 g/mol. Its IUPAC name is 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine.

Molecular Properties

Compound Name6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine
PubChem CID67128562
Molecular FormulaC20H27BrN2O
Molecular Weight391.35 g/mol
Exact Mass390.13
IUPAC Name6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine
SMILESCOc1ccccc1CN(CCCCCCBr)Cc1ccccn1
InChIInChI=1S/C20H27BrN2O/c1-24-20-12-5-4-10-18(20)16-23(15-9-3-2-7-13-21)17-19-11-6-8-14-22-19/h4-6,8,10-12,14H,2-3,7,9,13,15-17H2,1H3
InChIKeySMPOKEQNERRTHM-UHFFFAOYSA-N
XLogP5.05
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(chloromethyl)-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 135207665
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 95275137
2-[(2,4-dimethoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanol
CID 111116702
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 16677828
1-(5-bromopentyl)-2-methoxybenzene
CID 18786551
N-[(2,4-difluorophenyl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine
CID 46954040
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
2-bromo-N-[(2-methoxyphenyl)methyl]-N-methylethanamine
CID 61417709
2-[5-[2-[bis(pyridin-2-ylmethyl)amino]ethoxy]naphthalen-1-yl]oxy-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 102131469

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine?
The IUPAC name of 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine (CID 67128562) is 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine.
What is the SMILES notation for 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine?
The canonical SMILES for 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine is COc1ccccc1CN(CCCCCCBr)Cc1ccccn1.
What is the InChIKey of 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine?
The InChIKey is SMPOKEQNERRTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O/c1-24-20-12-5-4-10-18(20)16-23(15-9-3-2-7-13-21)17-19-11-6-8-14-22-19/h4-6,8,10-12,14H,2-3,7,9,13,15-17H2,1H3.
What are the key properties of 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine?
6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine has a molecular weight of 391.35 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)hexan-1-amine is sourced from PubChem (CID 67128562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).