2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine

C12H26ClN — CID 107155576

IUPAC2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine
SMILESCC(C)CCNCC(Cl)CC(C)(C)C
InChIInChI=1S/C12H26ClN/c1-10(2)6-7-14-9-11(13)8-12(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyFGVREACSZCTGLW-UHFFFAOYSA-N
MW219.80 g/mol
LogP3.67
Rot. Bonds6

About 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine

2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine (PubChem CID 107155576) has the molecular formula C12H26ClN and a molecular weight of 219.80 g/mol. Its IUPAC name is 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine.

Molecular Properties

Compound Name2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine
PubChem CID107155576
Molecular FormulaC12H26ClN
Molecular Weight219.80 g/mol
Exact Mass219.18
IUPAC Name2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine
SMILESCC(C)CCNCC(Cl)CC(C)(C)C
InChIInChI=1S/C12H26ClN/c1-10(2)6-7-14-9-11(13)8-12(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyFGVREACSZCTGLW-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-chloro-4,4-dimethyl-N-(2-methylsulfanylethyl)pentan-1-amine
CID 107155611
2-chloro-4,4-dimethyl-N-pentylpentan-1-amine
CID 107155629
N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine
CID 107155628
N-(2-chloro-4,4-dimethylpentyl)octan-1-amine
CID 107155580
2-chloro-N-(2-ethylbutyl)-4,4-dimethylpentan-1-amine
CID 107155601
2-chloro-N,4,4-trimethylpentan-1-amine
CID 107155762
2-chloro-4,4-dimethyl-N-prop-2-enylpentan-1-amine
CID 107155670
2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine
CID 107155778
3,6,6-trimethyl-N-(2-methylpropyl)heptan-1-amine
CID 81019110
N-(2,3-dibromopropyl)-3-methylbutan-1-amine
CID 3089109
N-(2-cyclopropylpropyl)-3-methylbutan-1-amine
CID 115592627
1,1-difluoro-3-(3-methylbutylamino)propan-2-ol
CID 103578687

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine?
The IUPAC name of 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine (CID 107155576) is 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine.
What is the SMILES notation for 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine?
The canonical SMILES for 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine is CC(C)CCNCC(Cl)CC(C)(C)C.
What is the InChIKey of 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine?
The InChIKey is FGVREACSZCTGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClN/c1-10(2)6-7-14-9-11(13)8-12(3,4)5/h10-11,14H,6-9H2,1-5H3.
What are the key properties of 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine?
2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine has a molecular weight of 219.80 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-dimethyl-N-(3-methylbutyl)pentan-1-amine is sourced from PubChem (CID 107155576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).