N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine

C11H23Cl2N — CID 3062538

IUPACN-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine
SMILESCC(C)CCN(CCCl)CCCCCl
InChIInChI=1S/C11H23Cl2N/c1-11(2)5-9-14(10-7-13)8-4-3-6-12/h11H,3-10H2,1-2H3
InChIKeyOFZXVTKPCFFYHH-UHFFFAOYSA-N
MW240.22 g/mol
LogP3.59
Rot. Bonds9

About N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine

N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine (PubChem CID 3062538) has the molecular formula C11H23Cl2N and a molecular weight of 240.22 g/mol. Its IUPAC name is N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine
PubChem CID3062538
Molecular FormulaC11H23Cl2N
Molecular Weight240.22 g/mol
Exact Mass239.12
IUPAC NameN-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine
SMILESCC(C)CCN(CCCl)CCCCCl
InChIInChI=1S/C11H23Cl2N/c1-11(2)5-9-14(10-7-13)8-4-3-6-12/h11H,3-10H2,1-2H3
InChIKeyOFZXVTKPCFFYHH-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.59
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)-3-methylbutan-1-amine
CID 63389517
N-(2-chloroethyl)-N-ethyl-4-methylpentan-1-amine
CID 83169075
N-(3-methylbutyl)-N-octadecyloctadecan-1-amine
CID 139724073
N-heptyl-N-(3-methylbutyl)heptan-1-amine
CID 139723381
8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine
CID 170325577
N',N'-bis(3-methylbutyl)-N-propan-2-ylhexane-1,6-diamine
CID 107871319
N-(2-chloroethyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 61378109
3-[3-hydroxypropyl(3-methylbutyl)amino]propan-1-ol
CID 139910076
N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 63389719
N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride
CID 23513817
N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine
CID 58300630
6-[bis(3-methylbutyl)amino]hexan-2-one
CID 107870512

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine?
The IUPAC name of N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine (CID 3062538) is N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine?
The canonical SMILES for N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine is CC(C)CCN(CCCl)CCCCCl.
What is the InChIKey of N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine?
The InChIKey is OFZXVTKPCFFYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23Cl2N/c1-11(2)5-9-14(10-7-13)8-4-3-6-12/h11H,3-10H2,1-2H3.
What are the key properties of N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine?
N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine has a molecular weight of 240.22 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-N-(2-chloroethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 3062538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).