1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine

C16H26ClN — CID 106354049

IUPAC1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine
SMILESCCc1ccc(CNC(CCCl)C(C)(C)C)cc1
InChIInChI=1S/C16H26ClN/c1-5-13-6-8-14(9-7-13)12-18-15(10-11-17)16(2,3)4/h6-9,15,18H,5,10-12H2,1-4H3
InChIKeyHKPNDUJTISGEKS-UHFFFAOYSA-N
MW267.84 g/mol
LogP4.38
Rot. Bonds6

About 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine

1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine (PubChem CID 106354049) has the molecular formula C16H26ClN and a molecular weight of 267.84 g/mol. Its IUPAC name is 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine
PubChem CID106354049
Molecular FormulaC16H26ClN
Molecular Weight267.84 g/mol
Exact Mass267.18
IUPAC Name1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine
SMILESCCc1ccc(CNC(CCCl)C(C)(C)C)cc1
InChIInChI=1S/C16H26ClN/c1-5-13-6-8-14(9-7-13)12-18-15(10-11-17)16(2,3)4/h6-9,15,18H,5,10-12H2,1-4H3
InChIKeyHKPNDUJTISGEKS-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.84
LogP ≤ 54.38
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

N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethylbenzamide
CID 106355559
1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine
CID 106354200
1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine
CID 106354143
3-[(4-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949872
N-benzyl-2,2-dimethylpentan-3-amine
CID 11206526
N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine
CID 121221476
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930
1-chloro-4-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106353872
N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine
CID 106353967
1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353768
N-[(4-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353948
N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride
CID 17291451

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine (CID 106354049) is 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine is CCc1ccc(CNC(CCCl)C(C)(C)C)cc1.
What is the InChIKey of 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine?
The InChIKey is HKPNDUJTISGEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN/c1-5-13-6-8-14(9-7-13)12-18-15(10-11-17)16(2,3)4/h6-9,15,18H,5,10-12H2,1-4H3.
What are the key properties of 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine?
1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine has a molecular weight of 267.84 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine is sourced from PubChem (CID 106354049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).