N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine

C13H27ClN2 — CID 63389180

IUPACN-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine
SMILESCCCCN(CCCl)CCCN1CCCC1
InChIInChI=1S/C13H27ClN2/c1-2-3-8-16(13-7-14)12-6-11-15-9-4-5-10-15/h2-13H2,1H3
InChIKeyNMTUFLMPMDTBCJ-UHFFFAOYSA-N
MW246.83 g/mol
LogP2.81
Rot. Bonds9

About N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine

N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine (PubChem CID 63389180) has the molecular formula C13H27ClN2 and a molecular weight of 246.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine
PubChem CID63389180
Molecular FormulaC13H27ClN2
Molecular Weight246.83 g/mol
Exact Mass246.19
IUPAC NameN-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine
SMILESCCCCN(CCCl)CCCN1CCCC1
InChIInChI=1S/C13H27ClN2/c1-2-3-8-16(13-7-14)12-6-11-15-9-4-5-10-15/h2-13H2,1H3
InChIKeyNMTUFLMPMDTBCJ-UHFFFAOYSA-N
XLogP2.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.83
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-N,N,N',N'-tetraethyl-1,3-propanediamine
CID 295937
1,4-Butanediamine, N,N'-bis(2-chloroethyl)-N,N'-dimethyl-
CID 58138
1,3-Propanediamine, N,N'-bis(2-chloroethyl)-N,N'-dimethyl-
CID 3025321
1,1-Bis(2-chloroethyl)pyrrolidin-1-ium chloride
CID 3025367
3-Chloro-1-ethylpyrrolidine
CID 19819781
1-(2-Chloropropyl)pyrrolidinium chloride
CID 44147063
N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine
CID 19785
N',N'-bis(2-chloroethyl)-N,N-dimethylpropane-1,3-diamine
CID 437555
N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine
CID 3022030
1,1-Bis(2-chloroethyl)pyrrolidin-1-ium
CID 3025368
2-chloro-N,N,N',N'-tetraethylpropane-1,3-diamine;hydrochloride
CID 21140406
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 107487828

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine (CID 63389180) is N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine is CCCCN(CCCl)CCCN1CCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine?
The InChIKey is NMTUFLMPMDTBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN2/c1-2-3-8-16(13-7-14)12-6-11-15-9-4-5-10-15/h2-13H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine?
N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine has a molecular weight of 246.83 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)butan-1-amine is sourced from PubChem (CID 63389180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).