2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine

C18H30BrN — CID 83168303

IUPAC2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine
SMILESCCCNCC(CCCC(C)C)Cc1ccccc1Br
InChIInChI=1S/C18H30BrN/c1-4-12-20-14-16(9-7-8-15(2)3)13-17-10-5-6-11-18(17)19/h5-6,10-11,15-16,20H,4,7-9,12-14H2,1-3H3
InChIKeyRUBMGCRRCHRDJP-UHFFFAOYSA-N
MW340.35 g/mol
LogP5.43
Rot. Bonds10

About 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine

2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine (PubChem CID 83168303) has the molecular formula C18H30BrN and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine
PubChem CID83168303
Molecular FormulaC18H30BrN
Molecular Weight340.35 g/mol
Exact Mass339.16
IUPAC Name2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine
SMILESCCCNCC(CCCC(C)C)Cc1ccccc1Br
InChIInChI=1S/C18H30BrN/c1-4-12-20-14-16(9-7-8-15(2)3)13-17-10-5-6-11-18(17)19/h5-6,10-11,15-16,20H,4,7-9,12-14H2,1-3H3
InChIKeyRUBMGCRRCHRDJP-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.35
LogP ≤ 55.43
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-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456752
2-[(2-bromophenyl)methyl]-N-ethyl-5-methylhexan-1-amine
CID 63520892
2-[(2-bromophenyl)methyl]-N-ethylheptan-1-amine
CID 55221533
2-[(2-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-N-propylbutan-1-amine
CID 115943389
2-[(2-bromophenyl)methyl]-N-ethyldecan-1-amine
CID 63521420
2-[(2-bromophenyl)methyl]-5-methoxy-N-(2-methoxyethyl)pentan-1-amine
CID 62718705
2-(2-bromophenyl)-6-methyl-N-propylheptan-1-amine
CID 83168332
2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836
2-[(2-chlorophenyl)methyl]-N-propylnonan-1-amine
CID 63520885
N-(2-methoxyethyl)-6-methyl-2-[(2-methylphenyl)methyl]heptan-1-amine
CID 83148264
2-[(2-chlorophenyl)methyl]-6-methyl-N-(2-methylpropyl)heptan-1-amine
CID 83148905
2-[(2-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propan-2-yloxybutan-1-amine
CID 62719056

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine (CID 83168303) is 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine is CCCNCC(CCCC(C)C)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine?
The InChIKey is RUBMGCRRCHRDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN/c1-4-12-20-14-16(9-7-8-15(2)3)13-17-10-5-6-11-18(17)19/h5-6,10-11,15-16,20H,4,7-9,12-14H2,1-3H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine?
2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine has a molecular weight of 340.35 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-6-methyl-N-propylheptan-1-amine is sourced from PubChem (CID 83168303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).