1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine

C19H30N2 — CID 175165479

IUPAC1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine
SMILESCC(C)=CCCC(C)=CCNCC(N)Cc1ccccc1
InChIInChI=1S/C19H30N2/c1-16(2)8-7-9-17(3)12-13-21-15-19(20)14-18-10-5-4-6-11-18/h4-6,8,10-12,19,21H,7,9,13-15,20H2,1-3H3
InChIKeyDCORSIMWDSVWKN-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.84
Rot. Bonds9

About 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine

1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine (PubChem CID 175165479) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine
PubChem CID175165479
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine
SMILESCC(C)=CCCC(C)=CCNCC(N)Cc1ccccc1
InChIInChI=1S/C19H30N2/c1-16(2)8-7-9-17(3)12-13-21-15-19(20)14-18-10-5-4-6-11-18/h4-6,8,10-12,19,21H,7,9,13-15,20H2,1-3H3
InChIKeyDCORSIMWDSVWKN-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(4-hydroxyphenyl)propanamide
CID 67134874
3-[1-amino-2-(3,7-dimethylocta-2,6-dienylamino)ethyl]-1,2-dihydroindol-3-ol
CID 175171225
(2E,6E)-3,7,11-trimethyl-N-[(5E)-2,6,10-trimethylundeca-5,9-dienyl]dodeca-2,6,10-trien-1-amine
CID 10431909
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
(2R)-1-N-methyl-3-phenylpropane-1,2-diamine
CID 54262187
(2Z)-N-[2-(1H-indol-3-yl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 92525977
(2E)-N-chloro-3,7-dimethylocta-2,6-dien-1-amine
CID 141263523
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]oxymethylbenzene
CID 70359002
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine
CID 154963240
(2E)-3,7-dimethyl-N-(4-phenyl-4-pyridin-3-ylbutyl)octa-2,6-dien-1-amine
CID 164948672
N-benzyl-3-methylbut-2-en-1-amine;hydrobromide
CID 173401181

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine (CID 175165479) is 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine is CC(C)=CCCC(C)=CCNCC(N)Cc1ccccc1.
What is the InChIKey of 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine?
The InChIKey is DCORSIMWDSVWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-16(2)8-7-9-17(3)12-13-21-15-19(20)14-18-10-5-4-6-11-18/h4-6,8,10-12,19,21H,7,9,13-15,20H2,1-3H3.
What are the key properties of 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine?
1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine has a molecular weight of 286.46 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 175165479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).