(3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne

C10H18N2 — CID 143110018

IUPAC(3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne
SMILESC#CC.C=C/C=C(\C)C(N)CN
InChIInChI=1S/C7H14N2.C3H4/c1-3-4-6(2)7(9)5-8;1-3-2/h3-4,7H,1,5,8-9H2,2H3;1H,2H3/b6-4+;
InChIKeyBQXTWHRRUPPKOQ-CVDVRWGVSA-N
MW166.27 g/mol
LogP1.04
Rot. Bonds3

About (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne

(3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne (PubChem CID 143110018) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne.

Molecular Properties

Compound Name(3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne
PubChem CID143110018
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name(3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne
SMILESC#CC.C=C/C=C(\C)C(N)CN
InChIInChI=1S/C7H14N2.C3H4/c1-3-4-6(2)7(9)5-8;1-3-2/h3-4,7H,1,5,8-9H2,2H3;1H,2H3/b6-4+;
InChIKeyBQXTWHRRUPPKOQ-CVDVRWGVSA-N
XLogP1.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[methyl(dimethylidene)-λ6-sulfanyl]hexa-3,5-dien-2-amine
CID 91360087
(2Z)-1-methoxy-2-methylpenta-2,4-dien-1-amine
CID 167020251
(2E)-2-methylpenta-2,4-diene-1,1-diol
CID 142275116
(2S,3Z)-2-amino-3-methylhexa-3,5-dienoic acid
CID 153456154
(2S)-3-methylhexa-3,5-dien-2-ol
CID 91237293
2-penta-2,4-dien-2-yloxyethanol
CID 123362544
(4E)-4-methylhepta-4,6-dien-2-amine
CID 144723501
(3E)-4,5,7-trimethylocta-1,3,7-triene
CID 178162808
(3E)-3-ethylhexa-3,5-dien-2-amine
CID 149492466
4-propan-2-yloxypenta-1,3-diene
CID 123824588
2-[(2E)-penta-2,4-dien-2-yl]oxyacetic acid
CID 171093400
(3Z)-1-methoxy-3-methylsulfanylhexa-3,5-dien-2-amine
CID 142180502

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne?
The IUPAC name of (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne (CID 143110018) is (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne.
What is the SMILES notation for (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne?
The canonical SMILES for (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne is C#CC.C=C/C=C(\C)C(N)CN.
What is the InChIKey of (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne?
The InChIKey is BQXTWHRRUPPKOQ-CVDVRWGVSA-N. The full InChI is InChI=1S/C7H14N2.C3H4/c1-3-4-6(2)7(9)5-8;1-3-2/h3-4,7H,1,5,8-9H2,2H3;1H,2H3/b6-4+;.
What are the key properties of (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne?
(3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne has a molecular weight of 166.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne is sourced from PubChem (CID 143110018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).