N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine

C15H23BrClN — CID 113471342

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1ccc(Br)cc1Cl)C(C)C
InChIInChI=1S/C15H23BrClN/c1-4-5-6-9-18(12(2)3)11-13-7-8-14(16)10-15(13)17/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyKGSOWIAUDLRBCR-UHFFFAOYSA-N
MW332.71 g/mol
LogP5.50
Rot. Bonds7

About N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine

N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine (PubChem CID 113471342) has the molecular formula C15H23BrClN and a molecular weight of 332.71 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
PubChem CID113471342
Molecular FormulaC15H23BrClN
Molecular Weight332.71 g/mol
Exact Mass331.07
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1ccc(Br)cc1Cl)C(C)C
InChIInChI=1S/C15H23BrClN/c1-4-5-6-9-18(12(2)3)11-13-7-8-14(16)10-15(13)17/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyKGSOWIAUDLRBCR-UHFFFAOYSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.71
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 48935476
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 115598263
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 55183128
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol
CID 82978818
N-[[4-(aminomethyl)-2-methylphenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 114478711
N-[[2-(aminomethyl)phenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001809
2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile
CID 115598248
1-(4-bromo-2-chlorophenyl)octan-2-ylhydrazine
CID 105335285
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 55191844

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine (CID 113471342) is N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine is CCCCCN(Cc1ccc(Br)cc1Cl)C(C)C.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine?
The InChIKey is KGSOWIAUDLRBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClN/c1-4-5-6-9-18(12(2)3)11-13-7-8-14(16)10-15(13)17/h7-8,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine?
N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine has a molecular weight of 332.71 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 113471342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).