(3S)-3-N-methylbutane-1,3-diamine

C5H14N2 — CID 55285920

IUPAC(3S)-3-N-methylbutane-1,3-diamine
SMILESCN[C@@H](C)CCN
InChIInChI=1S/C5H14N2/c1-5(7-2)3-4-6/h5,7H,3-4,6H2,1-2H3/t5-/m0/s1
InChIKeyJTYYWQRSEPVEHP-YFKPBYRVSA-N
MW102.18 g/mol
LogP-0.06
Rot. Bonds3

About (3S)-3-N-methylbutane-1,3-diamine

(3S)-3-N-methylbutane-1,3-diamine (PubChem CID 55285920) has the molecular formula C5H14N2 and a molecular weight of 102.18 g/mol. Its IUPAC name is (3S)-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name(3S)-3-N-methylbutane-1,3-diamine
PubChem CID55285920
Molecular FormulaC5H14N2
Molecular Weight102.18 g/mol
Exact Mass102.12
IUPAC Name(3S)-3-N-methylbutane-1,3-diamine
SMILESCN[C@@H](C)CCN
InChIInChI=1S/C5H14N2/c1-5(7-2)3-4-6/h5,7H,3-4,6H2,1-2H3/t5-/m0/s1
InChIKeyJTYYWQRSEPVEHP-YFKPBYRVSA-N
XLogP-0.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-methylbutane-1,3-diamine?
The IUPAC name of (3S)-3-N-methylbutane-1,3-diamine (CID 55285920) is (3S)-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for (3S)-3-N-methylbutane-1,3-diamine?
The canonical SMILES for (3S)-3-N-methylbutane-1,3-diamine is CN[C@@H](C)CCN.
What is the InChIKey of (3S)-3-N-methylbutane-1,3-diamine?
The InChIKey is JTYYWQRSEPVEHP-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H14N2/c1-5(7-2)3-4-6/h5,7H,3-4,6H2,1-2H3/t5-/m0/s1.
What are the key properties of (3S)-3-N-methylbutane-1,3-diamine?
(3S)-3-N-methylbutane-1,3-diamine has a molecular weight of 102.18 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 55285920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).