N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride

C9H21Cl4N — CID 23513817

IUPACN,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride
SMILESCCCCCN(CCCl)CCCl.Cl.Cl
InChIInChI=1S/C9H19Cl2N.2ClH/c1-2-3-4-7-12(8-5-10)9-6-11;;/h2-9H2,1H3;2*1H
InChIKeyGRAQAPCPXOTALV-UHFFFAOYSA-N
MW285.09 g/mol
LogP3.80
Rot. Bonds8

About N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride

N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride (PubChem CID 23513817) has the molecular formula C9H21Cl4N and a molecular weight of 285.09 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride
PubChem CID23513817
Molecular FormulaC9H21Cl4N
Molecular Weight285.09 g/mol
Exact Mass283.04
IUPAC NameN,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride
SMILESCCCCCN(CCCl)CCCl.Cl.Cl
InChIInChI=1S/C9H19Cl2N.2ClH/c1-2-3-4-7-12(8-5-10)9-6-11;;/h2-9H2,1H3;2*1H
InChIKeyGRAQAPCPXOTALV-UHFFFAOYSA-N
XLogP3.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 53.80
H-Bond Donors ≤ 50
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-butyl-N-(2-chloroethyl)heptan-1-amine
CID 63389515
N-(2-chloroethyl)-N-propyloctan-1-amine
CID 63387003
N-(2-chloroethyl)-N-ethylhexadecan-1-amine
CID 88604159
N-(2-chloroethyl)-N-ethylheptan-1-amine
CID 63386883
N,N-dioctadecyloctadecan-1-amine;hydrochloride
CID 45050162
chloromethane;N,N-dioctyloctan-1-amine
CID 87084732
N,N-dipentyltridecan-1-amine
CID 139723521
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-didecyltridecan-1-amine
CID 139723202
N-docosyl-N-icosyldocosan-1-amine
CID 23464225

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride?
The IUPAC name of N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride (CID 23513817) is N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride.
What is the SMILES notation for N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride?
The canonical SMILES for N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride is CCCCCN(CCCl)CCCl.Cl.Cl.
What is the InChIKey of N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride?
The InChIKey is GRAQAPCPXOTALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Cl2N.2ClH/c1-2-3-4-7-12(8-5-10)9-6-11;;/h2-9H2,1H3;2*1H.
What are the key properties of N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride?
N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride has a molecular weight of 285.09 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride is sourced from PubChem (CID 23513817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).