(E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine

C13H28N2 — CID 163901968

IUPAC(E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine
SMILESCCCCN/C=C(\C)C[C@H](C)[C@H](N)CC
InChIInChI=1S/C13H28N2/c1-5-7-8-15-10-11(3)9-12(4)13(14)6-2/h10,12-13,15H,5-9,14H2,1-4H3/b11-10+/t12-,13+/m0/s1
InChIKeyQKQGRLPILBEANB-LZBRBDLSSA-N
MW212.38 g/mol
LogP3.04
Rot. Bonds8

About (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine

(E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine (PubChem CID 163901968) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine.

Molecular Properties

Compound Name(E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine
PubChem CID163901968
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name(E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine
SMILESCCCCN/C=C(\C)C[C@H](C)[C@H](N)CC
InChIInChI=1S/C13H28N2/c1-5-7-8-15-10-11(3)9-12(4)13(14)6-2/h10,12-13,15H,5-9,14H2,1-4H3/b11-10+/t12-,13+/m0/s1
InChIKeyQKQGRLPILBEANB-LZBRBDLSSA-N
XLogP3.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.04
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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Related Compounds

(E)-N-butyl-2-methylbut-1-en-1-amine;hydrochloride
CID 155225855
(Z)-1-N-butylbut-1-ene-1,2-diamine
CID 89423633
(Z)-N'-ethyl-2-methyl-N-pentylprop-1-ene-1,3-diamine
CID 166834532
4-methylundecan-3-amine
CID 63562083
N-(2-methylprop-1-enyl)dodecan-1-amine
CID 88695938
N-(2-methylprop-1-enyl)dodecan-1-amine;hydrochloride
CID 173417762
(Z)-N-butyl-3-methylpent-1-en-1-amine
CID 89217712
6-ethyl-4-methyldecan-3-amine
CID 63562264
(2S)-2-aminopropanoic acid;N-octylformamide
CID 87695548
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
1-N'-butylpropane-1,1-diamine
CID 22184083

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine?
The IUPAC name of (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine (CID 163901968) is (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine.
What is the SMILES notation for (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine?
The canonical SMILES for (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine is CCCCN/C=C(\C)C[C@H](C)[C@H](N)CC.
What is the InChIKey of (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine?
The InChIKey is QKQGRLPILBEANB-LZBRBDLSSA-N. The full InChI is InChI=1S/C13H28N2/c1-5-7-8-15-10-11(3)9-12(4)13(14)6-2/h10,12-13,15H,5-9,14H2,1-4H3/b11-10+/t12-,13+/m0/s1.
What are the key properties of (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine?
(E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine has a molecular weight of 212.38 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-1-N-butyl-2,4-dimethylhept-1-ene-1,5-diamine is sourced from PubChem (CID 163901968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).