(4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine

C14H31N3 — CID 134463521

IUPAC(4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine
SMILESC=C(N)NCCC[C@@H](CC(C)C)N(C)C(C)C
InChIInChI=1S/C14H31N3/c1-11(2)10-14(17(6)12(3)4)8-7-9-16-13(5)15/h11-12,14,16H,5,7-10,15H2,1-4,6H3/t14-/m0/s1
InChIKeyOJXQKIXJVQAAMC-AWEZNQCLSA-N
MW241.42 g/mol
LogP2.54
Rot. Bonds9

About (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine

(4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine (PubChem CID 134463521) has the molecular formula C14H31N3 and a molecular weight of 241.42 g/mol. Its IUPAC name is (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine.

Molecular Properties

Compound Name(4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine
PubChem CID134463521
Molecular FormulaC14H31N3
Molecular Weight241.42 g/mol
Exact Mass241.25
IUPAC Name(4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine
SMILESC=C(N)NCCC[C@@H](CC(C)C)N(C)C(C)C
InChIInChI=1S/C14H31N3/c1-11(2)10-14(17(6)12(3)4)8-7-9-16-13(5)15/h11-12,14,16H,5,7-10,15H2,1-4,6H3/t14-/m0/s1
InChIKeyOJXQKIXJVQAAMC-AWEZNQCLSA-N
XLogP2.54
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
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 (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine?
The IUPAC name of (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine (CID 134463521) is (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine.
What is the SMILES notation for (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine?
The canonical SMILES for (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine is C=C(N)NCCC[C@@H](CC(C)C)N(C)C(C)C.
What is the InChIKey of (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine?
The InChIKey is OJXQKIXJVQAAMC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H31N3/c1-11(2)10-14(17(6)12(3)4)8-7-9-16-13(5)15/h11-12,14,16H,5,7-10,15H2,1-4,6H3/t14-/m0/s1.
What are the key properties of (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine?
(4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine has a molecular weight of 241.42 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-N-(1-aminoethenyl)-4-N,6-dimethyl-4-N-propan-2-ylheptane-1,4-diamine is sourced from PubChem (CID 134463521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).