N-(4-chloro-2-methylbutyl)cycloheptanamine

C12H24ClN — CID 82936912

IUPACN-(4-chloro-2-methylbutyl)cycloheptanamine
SMILESCC(CCCl)CNC1CCCCCC1
InChIInChI=1S/C12H24ClN/c1-11(8-9-13)10-14-12-6-4-2-3-5-7-12/h11-12,14H,2-10H2,1H3
InChIKeyOHGVZOFYWNIYRU-UHFFFAOYSA-N
MW217.78 g/mol
LogP3.56
Rot. Bonds5

About N-(4-chloro-2-methylbutyl)cycloheptanamine

N-(4-chloro-2-methylbutyl)cycloheptanamine (PubChem CID 82936912) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)cycloheptanamine.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)cycloheptanamine
PubChem CID82936912
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC NameN-(4-chloro-2-methylbutyl)cycloheptanamine
SMILESCC(CCCl)CNC1CCCCCC1
InChIInChI=1S/C12H24ClN/c1-11(8-9-13)10-14-12-6-4-2-3-5-7-12/h11-12,14H,2-10H2,1H3
InChIKeyOHGVZOFYWNIYRU-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.56
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-(2-methylbutyl)cyclopentanamine
CID 43200714
5-(cyclohexylamino)-4-methylpentanoic acid
CID 82933568
N-(3-cyclohexyl-2-methylpropyl)cyclobutanamine
CID 114899134
ethane;N-(2-methylpropyl)cyclopentanamine
CID 156893756
1-(cyclooctylamino)propan-2-ol
CID 20539535
1-(cycloheptylamino)propan-2-ol
CID 43392225
N-(5-chloro-4-methylpentyl)cycloheptanamine
CID 106153204
methanol;N-(2-methylpropyl)cyclopentanamine
CID 166557930
N-(2-cyclopropylpropyl)cyclooctanamine
CID 115592679
N-(4-chlorobutan-2-yl)cyclopentanamine
CID 83187738
N-(3-chlorobutyl)cyclopentanamine
CID 82936490
N-(2-methyl-5-methylsulfanylpentyl)cyclobutanamine
CID 114899187

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)cycloheptanamine?
The IUPAC name of N-(4-chloro-2-methylbutyl)cycloheptanamine (CID 82936912) is N-(4-chloro-2-methylbutyl)cycloheptanamine.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)cycloheptanamine?
The canonical SMILES for N-(4-chloro-2-methylbutyl)cycloheptanamine is CC(CCCl)CNC1CCCCCC1.
What is the InChIKey of N-(4-chloro-2-methylbutyl)cycloheptanamine?
The InChIKey is OHGVZOFYWNIYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClN/c1-11(8-9-13)10-14-12-6-4-2-3-5-7-12/h11-12,14H,2-10H2,1H3.
What are the key properties of N-(4-chloro-2-methylbutyl)cycloheptanamine?
N-(4-chloro-2-methylbutyl)cycloheptanamine has a molecular weight of 217.78 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)cycloheptanamine is sourced from PubChem (CID 82936912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).