(3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane

C21H34N4 — CID 153397876

IUPAC(3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane
SMILESC=C/C1=C(C=C)/C(N)=C(/N(C)N)c2ccccc2N(C)C1.CC.CC
InChIInChI=1S/C17H22N4.2C2H6/c1-5-12-11-20(3)15-10-8-7-9-14(15)17(21(4)19)16(18)13(12)6-2;2*1-2/h5-10H,1-2,11,18-19H2,3-4H3;2*1-2H3/b13-12-,17-16-;;
InChIKeyKPJVVJHLKVQNPC-LBRGPOGYSA-N
MW342.53 g/mol
LogP4.29
Rot. Bonds3

About (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane

(3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane (PubChem CID 153397876) has the molecular formula C21H34N4 and a molecular weight of 342.53 g/mol. Its IUPAC name is (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane.

Molecular Properties

Compound Name(3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane
PubChem CID153397876
Molecular FormulaC21H34N4
Molecular Weight342.53 g/mol
Exact Mass342.28
IUPAC Name(3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane
SMILESC=C/C1=C(C=C)/C(N)=C(/N(C)N)c2ccccc2N(C)C1.CC.CC
InChIInChI=1S/C17H22N4.2C2H6/c1-5-12-11-20(3)15-10-8-7-9-14(15)17(21(4)19)16(18)13(12)6-2;2*1-2/h5-10H,1-2,11,18-19H2,3-4H3;2*1-2H3/b13-12-,17-16-;;
InChIKeyKPJVVJHLKVQNPC-LBRGPOGYSA-N
XLogP4.29
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(11Z)-11-[amino(phosphanyl)amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane
CID 144590175
ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine
CID 155741393
[(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate
CID 142291730
1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 145302097
1-methyl-2H-indol-3-one
CID 10125067
(11Z)-12-[amino(methyl)amino]-5-(6-methyl-5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474512
(11Z)-12-[amino(methyl)amino]-5-(5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474579
(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane
CID 144590222
3,11-dimethyl-3,11-diazatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaene;ethane
CID 142452538
2,3-bis(ethenyl)-1H-indene;ethane;9-methylcarbazole
CID 144597079
ethane;(3Z,5Z)-3-ethenyl-5-hydrazinyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-amine
CID 177012631
(3Z)-N,N-dimethyl-3-(5-methyl-6H-benzo[c][1]benzazepin-11-ylidene)propan-1-amine
CID 10062940

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane?
The IUPAC name of (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane (CID 153397876) is (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane.
What is the SMILES notation for (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane?
The canonical SMILES for (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane is C=C/C1=C(C=C)/C(N)=C(/N(C)N)c2ccccc2N(C)C1.CC.CC.
What is the InChIKey of (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane?
The InChIKey is KPJVVJHLKVQNPC-LBRGPOGYSA-N. The full InChI is InChI=1S/C17H22N4.2C2H6/c1-5-12-11-20(3)15-10-8-7-9-14(15)17(21(4)19)16(18)13(12)6-2;2*1-2/h5-10H,1-2,11,18-19H2,3-4H3;2*1-2H3/b13-12-,17-16-;;.
What are the key properties of (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane?
(3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane has a molecular weight of 342.53 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane is sourced from PubChem (CID 153397876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).