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

C17H28BrN — CID 63521929

IUPAC2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
SMILESCCCCCC(CNCCC)Cc1cccc(Br)c1
InChIInChI=1S/C17H28BrN/c1-3-5-6-8-16(14-19-11-4-2)12-15-9-7-10-17(18)13-15/h7,9-10,13,16,19H,3-6,8,11-12,14H2,1-2H3
InChIKeyXWNYUTNWAIDPQX-UHFFFAOYSA-N
MW326.32 g/mol
LogP5.19
Rot. Bonds10

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

2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine (PubChem CID 63521929) has the molecular formula C17H28BrN and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
PubChem CID63521929
Molecular FormulaC17H28BrN
Molecular Weight326.32 g/mol
Exact Mass325.14
IUPAC Name2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
SMILESCCCCCC(CNCCC)Cc1cccc(Br)c1
InChIInChI=1S/C17H28BrN/c1-3-5-6-8-16(14-19-11-4-2)12-15-9-7-10-17(18)13-15/h7,9-10,13,16,19H,3-6,8,11-12,14H2,1-2H3
InChIKeyXWNYUTNWAIDPQX-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.32
LogP ≤ 55.19
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-ethylhexan-1-amine
CID 63523538
2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine
CID 63522281
2-benzyl-N-propylheptan-1-amine
CID 63496184
2-[(3-bromophenyl)methyl]heptan-1-amine
CID 63495988
2-[(3-bromophenyl)methyl]-4-methyl-N-propylhexan-1-amine
CID 55195268
2-[(3-bromophenyl)methyl]-N,4-diethyloctan-1-amine
CID 63522817
2-[(3-bromophenyl)methyl]-3-(furan-2-yl)-N-propylpropan-1-amine
CID 62999421
3-(3-bromophenyl)-2-[(3-bromophenyl)methyl]-N-ethylpropan-1-amine
CID 63523539
1-(3-bromophenyl)octan-2-ol
CID 63411241
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966
2-[(3-bromophenyl)methyl]-N-ethyl-5-methylsulfonylpentan-1-amine
CID 63196166
1-(3-bromophenyl)heptan-2-ylhydrazine
CID 105202849

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine (CID 63521929) is 2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine is CCCCCC(CNCCC)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine?
The InChIKey is XWNYUTNWAIDPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN/c1-3-5-6-8-16(14-19-11-4-2)12-15-9-7-10-17(18)13-15/h7,9-10,13,16,19H,3-6,8,11-12,14H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine?
2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine has a molecular weight of 326.32 g/mol, XLogP of 5.19, 10 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-propylheptan-1-amine is sourced from PubChem (CID 63521929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).