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

C14H22BrNO — CID 28681491

IUPACN-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1cccc(Br)c1
InChIInChI=1S/C14H22BrNO/c1-12(2)11-17-8-4-7-16-10-13-5-3-6-14(15)9-13/h3,5-6,9,12,16H,4,7-8,10-11H2,1-2H3
InChIKeyVJVXTSZRYTXHBF-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.60
Rot. Bonds8

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

N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 28681491) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID28681491
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1cccc(Br)c1
InChIInChI=1S/C14H22BrNO/c1-12(2)11-17-8-4-7-16-10-13-5-3-6-14(15)9-13/h3,5-6,9,12,16H,4,7-8,10-11H2,1-2H3
InChIKeyVJVXTSZRYTXHBF-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanamine, 3-bromo-N-methyl-
CID 457588
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
2-[(3-Bromobenzyl)amino]ethanol
CID 2215605
2-{[(3-Bromophenyl)methyl]amino}ethan-1-ol hydrochloride
CID 2960455
N-(3-bromobenzyl)-N-(tetrahydro-2-furanylmethyl)amine
CID 2960074
(2-Aminoethyl)((3-bromophenyl)methyl)ethylamine
CID 66568274
2-[(3-Bromobenzyl)(propyl)amino]ethanol
CID 782380
N-(3-bromobenzyl)-N-pentylamine
CID 11958382
N-(3-bromobenzyl)-N-hexylamine
CID 11958384
N-(3-bromobenzyl)-3-(4-morpholinyl)-1-propanamine dihydrochloride
CID 16189528
1-[4-[[(3-Bromophenyl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53554387
Benzenemethanamine, 3-bromo-N-propyl-
CID 457590

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (CID 28681491) is N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is CC(C)COCCCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is VJVXTSZRYTXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-12(2)11-17-8-4-7-16-10-13-5-3-6-14(15)9-13/h3,5-6,9,12,16H,4,7-8,10-11H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 28681491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).