3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine

C13H19BrClN — CID 80680513

IUPAC3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)Cc1cccc(Cl)c1
InChIInChI=1S/C13H19BrClN/c1-11(2)16(8-4-7-14)10-12-5-3-6-13(15)9-12/h3,5-6,9,11H,4,7-8,10H2,1-2H3
InChIKeyDNDQPOZALVZJJZ-UHFFFAOYSA-N
MW304.66 g/mol
LogP4.34
Rot. Bonds6

About 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine

3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 80680513) has the molecular formula C13H19BrClN and a molecular weight of 304.66 g/mol. Its IUPAC name is 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID80680513
Molecular FormulaC13H19BrClN
Molecular Weight304.66 g/mol
Exact Mass303.04
IUPAC Name3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)Cc1cccc(Cl)c1
InChIInChI=1S/C13H19BrClN/c1-11(2)16(8-4-7-14)10-12-5-3-6-13(15)9-12/h3,5-6,9,11H,4,7-8,10H2,1-2H3
InChIKeyDNDQPOZALVZJJZ-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 90144753
3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691247
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725
2-bromo-N-(2-bromoethyl)-N-[(3-chlorophenyl)methyl]ethanamine
CID 46934127
2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460476
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80678902
N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide
CID 80662095
N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 80670954
N-[(3-chlorophenyl)methyl]-N-[(3-methylpyrrolidin-3-yl)methyl]propan-2-amine;hydrochloride
CID 120898515
3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680405
ethyl 2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetate
CID 60775299

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine (CID 80680513) is 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCBr)Cc1cccc(Cl)c1.
What is the InChIKey of 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is DNDQPOZALVZJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN/c1-11(2)16(8-4-7-14)10-12-5-3-6-13(15)9-12/h3,5-6,9,11H,4,7-8,10H2,1-2H3.
What are the key properties of 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 304.66 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 80680513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).