2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine

C17H28BrN — CID 107897173

IUPAC2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine
SMILESCCCNCC(Cc1ccc(Br)cc1)C(C)CCC
InChIInChI=1S/C17H28BrN/c1-4-6-14(3)16(13-19-11-5-2)12-15-7-9-17(18)10-8-15/h7-10,14,16,19H,4-6,11-13H2,1-3H3
InChIKeyMSVHZLGAPBSMOY-UHFFFAOYSA-N
MW326.32 g/mol
LogP5.04
Rot. Bonds9

About 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine

2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine (PubChem CID 107897173) has the molecular formula C17H28BrN and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine
PubChem CID107897173
Molecular FormulaC17H28BrN
Molecular Weight326.32 g/mol
Exact Mass325.14
IUPAC Name2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine
SMILESCCCNCC(Cc1ccc(Br)cc1)C(C)CCC
InChIInChI=1S/C17H28BrN/c1-4-6-14(3)16(13-19-11-5-2)12-15-7-9-17(18)10-8-15/h7-10,14,16,19H,4-6,11-13H2,1-3H3
InChIKeyMSVHZLGAPBSMOY-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.32
LogP ≤ 55.04
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

4-Bromo-alpha-methylbenzeneethanamine
CID 205668
p-Bromophenethylamine
CID 533915
Benzenemethanamine, 4-bromo-N-methyl-
CID 485400
2-(2-bromophenyl)-N-methylethanamine
CID 11964124
[2-(4-Bromophenyl)ethyl](methyl)amine
CID 18367556
(2-(4-Bromophenyl)ethyl)dimethylamine
CID 10751802
8-Bromo-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10331841
[2-(3-Bromo-phenyl)-1-methyl-ethyl]-(3-phenyl-propyl)-amine
CID 15061897
[2-(4-Bromo-phenyl)-1-methyl-ethyl]-(3-phenyl-propyl)-amine
CID 15061898
2-(4-Bromophenyl)-2-phenylethanamine
CID 25139019
Benzenemethanamine, 4-bromo-N-butyl-
CID 485403
2-Bromomethamphetamine
CID 107262

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine (CID 107897173) is 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine is CCCNCC(Cc1ccc(Br)cc1)C(C)CCC.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine?
The InChIKey is MSVHZLGAPBSMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN/c1-4-6-14(3)16(13-19-11-5-2)12-15-7-9-17(18)10-8-15/h7-10,14,16,19H,4-6,11-13H2,1-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine?
2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine has a molecular weight of 326.32 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-methyl-N-propylhexan-1-amine is sourced from PubChem (CID 107897173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).