N-[3-(azepan-1-yl)propyl]butan-2-amine

C13H28N2 — CID 115707284

IUPACN-[3-(azepan-1-yl)propyl]butan-2-amine
SMILESCCC(C)NCCCN1CCCCCC1
InChIInChI=1S/C13H28N2/c1-3-13(2)14-9-8-12-15-10-6-4-5-7-11-15/h13-14H,3-12H2,1-2H3
InChIKeyLMLLDJAFXKNWPW-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.64
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]butan-2-amine

N-[3-(azepan-1-yl)propyl]butan-2-amine (PubChem CID 115707284) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]butan-2-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]butan-2-amine
PubChem CID115707284
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC NameN-[3-(azepan-1-yl)propyl]butan-2-amine
SMILESCCC(C)NCCCN1CCCCCC1
InChIInChI=1S/C13H28N2/c1-3-13(2)14-9-8-12-15-10-6-4-5-7-11-15/h13-14H,3-12H2,1-2H3
InChIKeyLMLLDJAFXKNWPW-UHFFFAOYSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)butan-2-amine
CID 43181621
N-[3-(4-ethylpiperazin-1-yl)propyl]butan-2-amine
CID 115709438
2-(butan-2-ylamino)-N-(3-piperidin-1-ylpropyl)acetamide
CID 60852471
2,6-dimethyl-N-(3-piperidin-1-ylpropyl)heptan-4-amine
CID 29046500
1-morpholin-4-yl-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 54965105
3-methoxy-N-(3-piperidin-1-ylpropyl)butan-2-amine
CID 115707779
N-butan-2-yl-4-(4-methylpiperidin-1-yl)butan-1-amine
CID 115709722
2-(3-piperidin-1-ylpropylamino)propanoic acid
CID 66172280
N-[2-(azepan-1-yl)ethyl]heptan-2-amine
CID 61241150
2-methyl-6-(3-pyrrolidin-1-ylpropylamino)heptanoic acid
CID 65289087
N-(1-piperidin-1-ylpropan-2-yl)hexan-1-amine
CID 43749038
N-[2-(azocan-1-yl)ethyl]propan-2-amine
CID 60841843

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]butan-2-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]butan-2-amine (CID 115707284) is N-[3-(azepan-1-yl)propyl]butan-2-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]butan-2-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]butan-2-amine is CCC(C)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]butan-2-amine?
The InChIKey is LMLLDJAFXKNWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-3-13(2)14-9-8-12-15-10-6-4-5-7-11-15/h13-14H,3-12H2,1-2H3.
What are the key properties of N-[3-(azepan-1-yl)propyl]butan-2-amine?
N-[3-(azepan-1-yl)propyl]butan-2-amine has a molecular weight of 212.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]butan-2-amine is sourced from PubChem (CID 115707284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).