1-N-(4-aminobutyl)heptane-1,4-diamine

C11H27N3 — CID 22395282

IUPAC1-N-(4-aminobutyl)heptane-1,4-diamine
SMILESCCCC(N)CCCNCCCCN
InChIInChI=1S/C11H27N3/c1-2-6-11(13)7-5-10-14-9-4-3-8-12/h11,14H,2-10,12-13H2,1H3
InChIKeyGJTAAQCUGDLQOK-UHFFFAOYSA-N
MW201.36 g/mol
LogP1.22
Rot. Bonds10

About 1-N-(4-aminobutyl)heptane-1,4-diamine

1-N-(4-aminobutyl)heptane-1,4-diamine (PubChem CID 22395282) has the molecular formula C11H27N3 and a molecular weight of 201.36 g/mol. Its IUPAC name is 1-N-(4-aminobutyl)heptane-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-aminobutyl)heptane-1,4-diamine
PubChem CID22395282
Molecular FormulaC11H27N3
Molecular Weight201.36 g/mol
Exact Mass201.22
IUPAC Name1-N-(4-aminobutyl)heptane-1,4-diamine
SMILESCCCC(N)CCCNCCCCN
InChIInChI=1S/C11H27N3/c1-2-6-11(13)7-5-10-14-9-4-3-8-12/h11,14H,2-10,12-13H2,1H3
InChIKeyGJTAAQCUGDLQOK-UHFFFAOYSA-N
XLogP1.22
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-N-hexylhexane-1,3,6-triamine
CID 87991067
heptane-1,4-diamine
CID 18547393
7-N-[3-(3-aminopropylamino)propyl]heptane-1,4,7-triamine
CID 172704929
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
N'-pentyltridecane-1,13-diamine
CID 174397381
N'-dodecylheptane-1,7-diamine
CID 122537296
N'-butyloctadecane-1,18-diamine
CID 19427141
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
tridecane-1,4,7,10-tetramine
CID 175128174
1-N-(4-aminobutyl)pentane-1,4-diamine
CID 91335741
N'-tetradecylbutane-1,4-diamine;hydrochloride
CID 73211859
5-[4-(tridecylamino)butyl]undecane-1,11-diamine
CID 139942223

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-aminobutyl)heptane-1,4-diamine?
The IUPAC name of 1-N-(4-aminobutyl)heptane-1,4-diamine (CID 22395282) is 1-N-(4-aminobutyl)heptane-1,4-diamine.
What is the SMILES notation for 1-N-(4-aminobutyl)heptane-1,4-diamine?
The canonical SMILES for 1-N-(4-aminobutyl)heptane-1,4-diamine is CCCC(N)CCCNCCCCN.
What is the InChIKey of 1-N-(4-aminobutyl)heptane-1,4-diamine?
The InChIKey is GJTAAQCUGDLQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N3/c1-2-6-11(13)7-5-10-14-9-4-3-8-12/h11,14H,2-10,12-13H2,1H3.
What are the key properties of 1-N-(4-aminobutyl)heptane-1,4-diamine?
1-N-(4-aminobutyl)heptane-1,4-diamine has a molecular weight of 201.36 g/mol, XLogP of 1.22, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-aminobutyl)heptane-1,4-diamine is sourced from PubChem (CID 22395282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).