N-butyl-3-chlorobutan-1-amine

C8H18ClN — CID 65025010

IUPACN-butyl-3-chlorobutan-1-amine
SMILESCCCCNCCC(C)Cl
InChIInChI=1S/C8H18ClN/c1-3-4-6-10-7-5-8(2)9/h8,10H,3-7H2,1-2H3
InChIKeyWIGIMTPODDMCNY-UHFFFAOYSA-N
MW163.69 g/mol
LogP2.39
Rot. Bonds6

About N-butyl-3-chlorobutan-1-amine

N-butyl-3-chlorobutan-1-amine (PubChem CID 65025010) has the molecular formula C8H18ClN and a molecular weight of 163.69 g/mol. Its IUPAC name is N-butyl-3-chlorobutan-1-amine.

Molecular Properties

Compound NameN-butyl-3-chlorobutan-1-amine
PubChem CID65025010
Molecular FormulaC8H18ClN
Molecular Weight163.69 g/mol
Exact Mass163.11
IUPAC NameN-butyl-3-chlorobutan-1-amine
SMILESCCCCNCCC(C)Cl
InChIInChI=1S/C8H18ClN/c1-3-4-6-10-7-5-8(2)9/h8,10H,3-7H2,1-2H3
InChIKeyWIGIMTPODDMCNY-UHFFFAOYSA-N
XLogP2.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.69
LogP ≤ 52.39
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-(4-chloropentyl)nonan-1-amine
CID 106121562
3-chloro-N-ethylbutan-1-amine
CID 65024849
N-butylbutan-1-amine;hydrochloride
CID 3083954
N-(3-methylbutyl)heptan-1-amine
CID 22348867
3-(butylamino)-1-chloropropane-1-sulfinate
CID 175248093
N-butyl-3-dihydroxysilylbutan-1-amine
CID 173136150
N-(4-chloropentyl)-2-ethylhexan-1-amine
CID 106121824
potassium;N-butylbutan-1-amine;hydride
CID 174461538
N-[(2S)-4-(butylamino)butan-2-yl]formamide
CID 143293736
N-butyl-N'-(4-methylhexyl)ethane-1,2-diamine
CID 138527062
1-(butylamino)pentane-3-thiol
CID 57210111
4-chloro-N-(2-ethylsulfonylethyl)pentan-1-amine
CID 106121689

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chlorobutan-1-amine?
The IUPAC name of N-butyl-3-chlorobutan-1-amine (CID 65025010) is N-butyl-3-chlorobutan-1-amine.
What is the SMILES notation for N-butyl-3-chlorobutan-1-amine?
The canonical SMILES for N-butyl-3-chlorobutan-1-amine is CCCCNCCC(C)Cl.
What is the InChIKey of N-butyl-3-chlorobutan-1-amine?
The InChIKey is WIGIMTPODDMCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClN/c1-3-4-6-10-7-5-8(2)9/h8,10H,3-7H2,1-2H3.
What are the key properties of N-butyl-3-chlorobutan-1-amine?
N-butyl-3-chlorobutan-1-amine has a molecular weight of 163.69 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chlorobutan-1-amine is sourced from PubChem (CID 65025010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).