(3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine

C19H29N — CID 139446704

IUPAC(3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine
SMILESC/C=C(\C=C(/C)[C@H](N)C(C)(C)C)c1cc(C)ccc1C
InChIInChI=1S/C19H29N/c1-8-16(12-15(4)18(20)19(5,6)7)17-11-13(2)9-10-14(17)3/h8-12,18H,20H2,1-7H3/b15-12+,16-8+/t18-/m0/s1
InChIKeyDGGADGNXAOUVIG-WHUIJFCZSA-N
MW271.45 g/mol
LogP5.03
Rot. Bonds3

About (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine

(3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine (PubChem CID 139446704) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine.

Molecular Properties

Compound Name(3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine
PubChem CID139446704
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name(3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine
SMILESC/C=C(\C=C(/C)[C@H](N)C(C)(C)C)c1cc(C)ccc1C
InChIInChI=1S/C19H29N/c1-8-16(12-15(4)18(20)19(5,6)7)17-11-13(2)9-10-14(17)3/h8-12,18H,20H2,1-7H3/b15-12+,16-8+/t18-/m0/s1
InChIKeyDGGADGNXAOUVIG-WHUIJFCZSA-N
XLogP5.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2,5-dimethylphenyl)prop-1-en-1-amine
CID 144516209
(2S)-2-amino-N-(2,5-dimethylphenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119669266
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
2,5-dimethyl-N'-(2-methylprop-1-enyl)benzenecarboximidamide
CID 143963962
1,4-dimethyl-2-[(E)-3-methylpent-2-en-2-yl]benzene
CID 167484189
2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one
CID 121000550
2-amino-N-(2,4-dimethylphenyl)-3,3-dimethylbutanamide
CID 76892717
(3E,5E,6Z)-5-[2-(2,5-dimethylphenyl)prop-2-enylidene]-3-ethylidenenona-1,6-dien-4-amine
CID 142376838
(Z)-2-(2,5-dimethylphenyl)but-2-enenitrile
CID 82074810
1,4-dimethyl-2-[1-(2-methylphenyl)prop-1-enyl]benzene
CID 90922065
2-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]guanidine
CID 9017468
(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119716665

Frequently Asked Questions

What is the IUPAC name of (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine?
The IUPAC name of (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine (CID 139446704) is (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine.
What is the SMILES notation for (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine?
The canonical SMILES for (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine is C/C=C(\C=C(/C)[C@H](N)C(C)(C)C)c1cc(C)ccc1C.
What is the InChIKey of (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine?
The InChIKey is DGGADGNXAOUVIG-WHUIJFCZSA-N. The full InChI is InChI=1S/C19H29N/c1-8-16(12-15(4)18(20)19(5,6)7)17-11-13(2)9-10-14(17)3/h8-12,18H,20H2,1-7H3/b15-12+,16-8+/t18-/m0/s1.
What are the key properties of (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine?
(3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine has a molecular weight of 271.45 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,6E)-6-(2,5-dimethylphenyl)-2,2,4-trimethylocta-4,6-dien-3-amine is sourced from PubChem (CID 139446704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).