ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine

C21H33N3 — CID 145428630

IUPACethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine
SMILESC=C/C(N)=C\C=C/C.CC.CC.Nc1ccc(N)c2ccccc12
InChIInChI=1S/C10H10N2.C7H11N.2C2H6/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-5-6-7(8)4-2;2*1-2/h1-6H,11-12H2;3-6H,2,8H2,1H3;2*1-2H3/b;5-3-,7-6+;;
InChIKeyMPRVSJJLQNHMJQ-VHIYAMGISA-N
MW327.52 g/mol
LogP5.65
Rot. Bonds2

About ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine

ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine (PubChem CID 145428630) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine.

Molecular Properties

Compound Nameethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine
PubChem CID145428630
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Nameethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine
SMILESC=C/C(N)=C\C=C/C.CC.CC.Nc1ccc(N)c2ccccc12
InChIInChI=1S/C10H10N2.C7H11N.2C2H6/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-5-6-7(8)4-2;2*1-2/h1-6H,11-12H2;3-6H,2,8H2,1H3;2*1-2H3/b;5-3-,7-6+;;
InChIKeyMPRVSJJLQNHMJQ-VHIYAMGISA-N
XLogP5.65
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
ethane;9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-10-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anthracene
CID 143808734
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
(2E,4Z,6Z)-4-phenylocta-2,4,6-trien-3-amine
CID 167165568
ethane;N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenylhydroxylamine
CID 144754193
ethane;[(3E,5Z)-3-ethenyl-2-phenylhepta-3,5-dien-2-yl]benzene
CID 163276575
4-[(3E,5E,9Z,12E,14Z)-3-amino-7,12-dimethyl-8,11-dimethylidenehexadeca-1,3,5,9,12,14-hexaen-7-yl]aniline
CID 146643581
2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene
CID 145186840
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene
CID 144761623
(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine
CID 129109676
2-[(2E,4Z)-2-naphthalen-1-ylhexa-2,4-dienyl]aniline
CID 144856241

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine?
The IUPAC name of ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine (CID 145428630) is ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine.
What is the SMILES notation for ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine?
The canonical SMILES for ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine is C=C/C(N)=C\C=C/C.CC.CC.Nc1ccc(N)c2ccccc12.
What is the InChIKey of ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine?
The InChIKey is MPRVSJJLQNHMJQ-VHIYAMGISA-N. The full InChI is InChI=1S/C10H10N2.C7H11N.2C2H6/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-5-6-7(8)4-2;2*1-2/h1-6H,11-12H2;3-6H,2,8H2,1H3;2*1-2H3/b;5-3-,7-6+;;.
What are the key properties of ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine?
ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine has a molecular weight of 327.52 g/mol, XLogP of 5.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine is sourced from PubChem (CID 145428630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).