(3S)-1-N-(4-aminobutyl)butane-1,3-diamine

C8H21N3 — CID 11819319

IUPAC(3S)-1-N-(4-aminobutyl)butane-1,3-diamine
SMILESC[C@H](N)CCNCCCCN
InChIInChI=1S/C8H21N3/c1-8(10)4-7-11-6-3-2-5-9/h8,11H,2-7,9-10H2,1H3/t8-/m0/s1
InChIKeyPZSFTBARUSGJTA-QMMMGPOBSA-N
MW159.28 g/mol
LogP0.05
Rot. Bonds7

About (3S)-1-N-(4-aminobutyl)butane-1,3-diamine

(3S)-1-N-(4-aminobutyl)butane-1,3-diamine (PubChem CID 11819319) has the molecular formula C8H21N3 and a molecular weight of 159.28 g/mol. Its IUPAC name is (3S)-1-N-(4-aminobutyl)butane-1,3-diamine.

Molecular Properties

Compound Name(3S)-1-N-(4-aminobutyl)butane-1,3-diamine
PubChem CID11819319
Molecular FormulaC8H21N3
Molecular Weight159.28 g/mol
Exact Mass159.17
IUPAC Name(3S)-1-N-(4-aminobutyl)butane-1,3-diamine
SMILESC[C@H](N)CCNCCCCN
InChIInChI=1S/C8H21N3/c1-8(10)4-7-11-6-3-2-5-9/h8,11H,2-7,9-10H2,1H3/t8-/m0/s1
InChIKeyPZSFTBARUSGJTA-QMMMGPOBSA-N
XLogP0.05
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.28
LogP ≤ 50.05
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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(4-aminobutyl)butane-1,3-diamine?
The IUPAC name of (3S)-1-N-(4-aminobutyl)butane-1,3-diamine (CID 11819319) is (3S)-1-N-(4-aminobutyl)butane-1,3-diamine.
What is the SMILES notation for (3S)-1-N-(4-aminobutyl)butane-1,3-diamine?
The canonical SMILES for (3S)-1-N-(4-aminobutyl)butane-1,3-diamine is C[C@H](N)CCNCCCCN.
What is the InChIKey of (3S)-1-N-(4-aminobutyl)butane-1,3-diamine?
The InChIKey is PZSFTBARUSGJTA-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H21N3/c1-8(10)4-7-11-6-3-2-5-9/h8,11H,2-7,9-10H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-N-(4-aminobutyl)butane-1,3-diamine?
(3S)-1-N-(4-aminobutyl)butane-1,3-diamine has a molecular weight of 159.28 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-(4-aminobutyl)butane-1,3-diamine is sourced from PubChem (CID 11819319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).