N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine

C12H24ClN — CID 114757500

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCC1(CCCl)CC1
InChIInChI=1S/C12H24ClN/c1-11(2)4-3-9-14-10-12(5-6-12)7-8-13/h11,14H,3-10H2,1-2H3
InChIKeyVPVAQJICNXATLB-UHFFFAOYSA-N
MW217.78 g/mol
LogP3.42
Rot. Bonds8

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine (PubChem CID 114757500) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine
PubChem CID114757500
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCC1(CCCl)CC1
InChIInChI=1S/C12H24ClN/c1-11(2)4-3-9-14-10-12(5-6-12)7-8-13/h11,14H,3-10H2,1-2H3
InChIKeyVPVAQJICNXATLB-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.42
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

N-[[1-(2-chloroethyl)cyclopropyl]methyl]propan-1-amine
CID 114757564
N-[[1-(4-methylpentyl)cyclopropyl]methyl]ethanamine
CID 83169408
N-[[1-(aminomethyl)cyclopropyl]methyl]-5-methylhexan-1-amine
CID 115453956
N-[[1-(4-methylpentyl)cyclopentyl]methyl]propan-1-amine
CID 83167921
N-methyl-1-[1-(4-methylpentyl)cyclobutyl]methanamine
CID 83168798
N-[[1-(3-methylbutyl)cyclopropyl]methyl]ethanamine
CID 66026435
[3-[(4-methylpentylamino)methyl]oxetan-3-yl]methanol
CID 115249052
N-[[1-(aminomethyl)cyclobutyl]methyl]-7-methyloctan-1-amine
CID 107815647
N-[(3-ethylpyrrolidin-3-yl)methyl]-5-methylhexan-1-amine
CID 115326071
N-[[1-(3-methylbutyl)cyclohexyl]methyl]propan-1-amine
CID 63509381
N-[[1-(chloromethyl)cyclopropyl]methyl]hexan-1-amine
CID 115455602
N-[[1-(2-methylpropyl)cyclobutyl]methyl]butan-1-amine
CID 167274692

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine (CID 114757500) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine is CC(C)CCCNCC1(CCCl)CC1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine?
The InChIKey is VPVAQJICNXATLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClN/c1-11(2)4-3-9-14-10-12(5-6-12)7-8-13/h11,14H,3-10H2,1-2H3.
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine has a molecular weight of 217.78 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 114757500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).