4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine

C15H24ClNO — CID 114148906

IUPAC4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine
SMILESCC(C)(CCCl)CNCCCOc1ccccc1
InChIInChI=1S/C15H24ClNO/c1-15(2,9-10-16)13-17-11-6-12-18-14-7-4-3-5-8-14/h3-5,7-8,17H,6,9-13H2,1-2H3
InChIKeyZUXPJKKKTSUHMQ-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.70
Rot. Bonds9

About 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine

4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine (PubChem CID 114148906) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine
PubChem CID114148906
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine
SMILESCC(C)(CCCl)CNCCCOc1ccccc1
InChIInChI=1S/C15H24ClNO/c1-15(2,9-10-16)13-17-11-6-12-18-14-7-4-3-5-8-14/h3-5,7-8,17H,6,9-13H2,1-2H3
InChIKeyZUXPJKKKTSUHMQ-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2,2-dimethyl-N-(3-phenoxypropyl)pentan-1-amine
CID 106141093
N,N,2,2-tetramethyl-N'-(3-phenoxypropyl)propane-1,3-diamine
CID 60688858
5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpentan-1-amine
CID 106141180
2-N,2-N,2-trimethyl-1-N-(3-phenoxypropyl)propane-1,2-diamine
CID 60693914
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine
CID 65023904
N'-tert-butyl-N-(2-phenoxyethyl)propane-1,3-diamine
CID 115574633
2-methyl-N-(3-phenoxypropyl)-2-thiophen-2-ylpropan-1-amine
CID 80526261
2,3-dimethyl-1-(2-phenoxyethylamino)butan-2-ol
CID 114447528
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpentan-1-amine
CID 106141104
2-(2-chloroethoxy)-N-(2-phenoxyethyl)ethanamine
CID 65024254
N-methyl-3-phenoxypropan-1-amine
CID 22067856

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine?
The IUPAC name of 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine (CID 114148906) is 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine.
What is the SMILES notation for 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine?
The canonical SMILES for 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine is CC(C)(CCCl)CNCCCOc1ccccc1.
What is the InChIKey of 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine?
The InChIKey is ZUXPJKKKTSUHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-15(2,9-10-16)13-17-11-6-12-18-14-7-4-3-5-8-14/h3-5,7-8,17H,6,9-13H2,1-2H3.
What are the key properties of 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine?
4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine is sourced from PubChem (CID 114148906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).