1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine

C15H23Cl2N — CID 107867136

IUPAC1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCc1ccc(C(C)C)cc1
InChIInChI=1S/C15H23Cl2N/c1-4-15(10-16,11-17)18-9-13-5-7-14(8-6-13)12(2)3/h5-8,12,18H,4,9-11H2,1-3H3
InChIKeyFGGJHHDIWNAOEP-UHFFFAOYSA-N
MW288.26 g/mol
LogP4.53
Rot. Bonds7

About 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine

1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine (PubChem CID 107867136) has the molecular formula C15H23Cl2N and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
PubChem CID107867136
Molecular FormulaC15H23Cl2N
Molecular Weight288.26 g/mol
Exact Mass287.12
IUPAC Name1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCc1ccc(C(C)C)cc1
InChIInChI=1S/C15H23Cl2N/c1-4-15(10-16,11-17)18-9-13-5-7-14(8-6-13)12(2)3/h5-8,12,18H,4,9-11H2,1-3H3
InChIKeyFGGJHHDIWNAOEP-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 65039298
3-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106328140
N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 4723370
2-methyl-2-N-[(4-propan-2-ylphenyl)methyl]propane-1,2-diamine
CID 115131859
N-[(4-propan-2-ylphenyl)methyl]ethanamine;hydrochloride
CID 17331855
1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
CID 107867108
1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
CID 107867153
3-ethyl-N-[(4-phenylphenyl)methyl]pentan-3-amine
CID 65039408
methanol;N-methylsulfanyl-1-(4-propan-2-ylphenyl)methanamine
CID 142425676
1-chloro-4-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106353872
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867078
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 4725253

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine (CID 107867136) is 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine is CCC(CCl)(CCl)NCc1ccc(C(C)C)cc1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine?
The InChIKey is FGGJHHDIWNAOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N/c1-4-15(10-16,11-17)18-9-13-5-7-14(8-6-13)12(2)3/h5-8,12,18H,4,9-11H2,1-3H3.
What are the key properties of 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine?
1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine has a molecular weight of 288.26 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine is sourced from PubChem (CID 107867136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).