2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine

C16H26BrN — CID 63522281

IUPAC2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine
SMILESCCCCCCC(CNC)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrN/c1-3-4-5-6-8-15(13-18-2)11-14-9-7-10-16(17)12-14/h7,9-10,12,15,18H,3-6,8,11,13H2,1-2H3
InChIKeyKZQYXJBECIPRRM-UHFFFAOYSA-N
MW312.30 g/mol
LogP4.80
Rot. Bonds9

About 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine

2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine (PubChem CID 63522281) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine
PubChem CID63522281
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC Name2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine
SMILESCCCCCCC(CNC)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrN/c1-3-4-5-6-8-15(13-18-2)11-14-9-7-10-16(17)12-14/h7,9-10,12,15,18H,3-6,8,11,13H2,1-2H3
InChIKeyKZQYXJBECIPRRM-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
CID 63521929
2-[(4-bromophenyl)methyl]-N-methylundecan-1-amine
CID 63521360
2-benzyl-N-methyldecan-1-amine
CID 63498488
2-[(3-bromophenyl)methyl]-N-ethylhexan-1-amine
CID 63523538
2-[(3-bromophenyl)methyl]heptan-1-amine
CID 63495988
1-(3-bromophenyl)octan-2-ol
CID 63411241
1-(3-bromophenyl)-N-ethyloctan-2-amine
CID 63413493
2-benzyl-N-methylhexan-1-amine
CID 62529253
2-[(3-bromophenyl)methyl]-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 63522603
1-(3-bromophenyl)heptan-2-ylhydrazine
CID 105202849
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine
CID 106729740
2-[(3-bromophenyl)methyl]-N,4-diethyloctan-1-amine
CID 63522817

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine (CID 63522281) is 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine is CCCCCCC(CNC)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine?
The InChIKey is KZQYXJBECIPRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-3-4-5-6-8-15(13-18-2)11-14-9-7-10-16(17)12-14/h7,9-10,12,15,18H,3-6,8,11,13H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine?
2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine has a molecular weight of 312.30 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine is sourced from PubChem (CID 63522281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).