(2S)-4-methyl-1-N-propylpentane-1,2-diamine

C9H22N2 — CID 44556370

IUPAC(2S)-4-methyl-1-N-propylpentane-1,2-diamine
SMILESCCCNC[C@@H](N)CC(C)C
InChIInChI=1S/C9H22N2/c1-4-5-11-7-9(10)6-8(2)3/h8-9,11H,4-7,10H2,1-3H3/t9-/m0/s1
InChIKeyRZKJNLYWPACYDI-VIFPVBQESA-N
MW158.29 g/mol
LogP1.36
Rot. Bonds6

About (2S)-4-methyl-1-N-propylpentane-1,2-diamine

(2S)-4-methyl-1-N-propylpentane-1,2-diamine (PubChem CID 44556370) has the molecular formula C9H22N2 and a molecular weight of 158.29 g/mol. Its IUPAC name is (2S)-4-methyl-1-N-propylpentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-4-methyl-1-N-propylpentane-1,2-diamine
PubChem CID44556370
Molecular FormulaC9H22N2
Molecular Weight158.29 g/mol
Exact Mass158.18
IUPAC Name(2S)-4-methyl-1-N-propylpentane-1,2-diamine
SMILESCCCNC[C@@H](N)CC(C)C
InChIInChI=1S/C9H22N2/c1-4-5-11-7-9(10)6-8(2)3/h8-9,11H,4-7,10H2,1-3H3/t9-/m0/s1
InChIKeyRZKJNLYWPACYDI-VIFPVBQESA-N
XLogP1.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2S)-4-methyl-1-N-propylpentane-1,2-diamine?
The IUPAC name of (2S)-4-methyl-1-N-propylpentane-1,2-diamine (CID 44556370) is (2S)-4-methyl-1-N-propylpentane-1,2-diamine.
What is the SMILES notation for (2S)-4-methyl-1-N-propylpentane-1,2-diamine?
The canonical SMILES for (2S)-4-methyl-1-N-propylpentane-1,2-diamine is CCCNC[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-4-methyl-1-N-propylpentane-1,2-diamine?
The InChIKey is RZKJNLYWPACYDI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H22N2/c1-4-5-11-7-9(10)6-8(2)3/h8-9,11H,4-7,10H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-1-N-propylpentane-1,2-diamine?
(2S)-4-methyl-1-N-propylpentane-1,2-diamine has a molecular weight of 158.29 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-1-N-propylpentane-1,2-diamine is sourced from PubChem (CID 44556370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).