N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine

C15H24ClN — CID 114209435

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
SMILESC[C@H](NCCCC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C15H24ClN/c1-12(13-8-5-6-9-14(13)16)17-11-7-10-15(2,3)4/h5-6,8-9,12,17H,7,10-11H2,1-4H3/t12-/m0/s1
InChIKeyBTILBBWFJWVKOL-LBPRGKRZSA-N
MW253.82 g/mol
LogP4.82
Rot. Bonds5

About N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine

N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine (PubChem CID 114209435) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
PubChem CID114209435
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
SMILESC[C@H](NCCCC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C15H24ClN/c1-12(13-8-5-6-9-14(13)16)17-11-7-10-15(2,3)4/h5-6,8-9,12,17H,7,10-11H2,1-4H3/t12-/m0/s1
InChIKeyBTILBBWFJWVKOL-LBPRGKRZSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2-chlorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81377388
N-[1-(2-chlorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166997
5-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 81378246
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81379336
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine
CID 103916408
N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 167264738
N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666747
(1S)-1-(2-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81378406
3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propane-1-sulfonamide
CID 94036457
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine (CID 114209435) is N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine is C[C@H](NCCCC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine?
The InChIKey is BTILBBWFJWVKOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24ClN/c1-12(13-8-5-6-9-14(13)16)17-11-7-10-15(2,3)4/h5-6,8-9,12,17H,7,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine?
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine has a molecular weight of 253.82 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine is sourced from PubChem (CID 114209435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).