N-butyl-N-(2-chloroethyl)heptan-1-amine

C13H28ClN — CID 63389515

IUPACN-butyl-N-(2-chloroethyl)heptan-1-amine
SMILESCCCCCCCN(CCCl)CCCC
InChIInChI=1S/C13H28ClN/c1-3-5-7-8-9-12-15(13-10-14)11-6-4-2/h3-13H2,1-2H3
InChIKeyKZJMSGOZHMAMHK-UHFFFAOYSA-N
MW233.83 g/mol
LogP4.30
Rot. Bonds11

About N-butyl-N-(2-chloroethyl)heptan-1-amine

N-butyl-N-(2-chloroethyl)heptan-1-amine (PubChem CID 63389515) has the molecular formula C13H28ClN and a molecular weight of 233.83 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)heptan-1-amine.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)heptan-1-amine
PubChem CID63389515
Molecular FormulaC13H28ClN
Molecular Weight233.83 g/mol
Exact Mass233.19
IUPAC NameN-butyl-N-(2-chloroethyl)heptan-1-amine
SMILESCCCCCCCN(CCCl)CCCC
InChIInChI=1S/C13H28ClN/c1-3-5-7-8-9-12-15(13-10-14)11-6-4-2/h3-13H2,1-2H3
InChIKeyKZJMSGOZHMAMHK-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.83
LogP ≤ 54.30
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-(2-chloroethyl)-N-propyloctan-1-amine
CID 63387003
N,N-bis(2-chloroethyl)pentan-1-amine;dihydrochloride
CID 23513817
N-(2-chloroethyl)-N-ethylhexadecan-1-amine
CID 88604159
N-(2-chloroethyl)-N-ethylheptan-1-amine
CID 63386883
N-butyl-N-dodecyldodecan-1-amine;ethane
CID 177188855
N-butyl-N-undecyldodecan-1-amine
CID 168880724
N,N-dibutylpentadecan-1-amine
CID 4175227
chloromethane;N,N-dioctyloctan-1-amine
CID 87084732
N,N-dipentyltridecan-1-amine
CID 139723521
N,N-dioctyloctan-1-amine
CID 14227
N,N-didecyltridecan-1-amine
CID 139723202
N,N-dipentylpentadecan-1-amine
CID 139722952

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)heptan-1-amine?
The IUPAC name of N-butyl-N-(2-chloroethyl)heptan-1-amine (CID 63389515) is N-butyl-N-(2-chloroethyl)heptan-1-amine.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)heptan-1-amine?
The canonical SMILES for N-butyl-N-(2-chloroethyl)heptan-1-amine is CCCCCCCN(CCCl)CCCC.
What is the InChIKey of N-butyl-N-(2-chloroethyl)heptan-1-amine?
The InChIKey is KZJMSGOZHMAMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClN/c1-3-5-7-8-9-12-15(13-10-14)11-6-4-2/h3-13H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)heptan-1-amine?
N-butyl-N-(2-chloroethyl)heptan-1-amine has a molecular weight of 233.83 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)heptan-1-amine is sourced from PubChem (CID 63389515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).