N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine

C22H19N — CID 135227525

IUPACN-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine
SMILESC#C/C=C\C(=C/C)N(C)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H19N/c1-4-6-12-18(5-2)23(3)22-16-17-11-7-8-13-19(17)20-14-9-10-15-21(20)22/h1,5-16H,2-3H3/b12-6-,18-5+
InChIKeyRHVOECCYJCGOPV-RFHQQVIFSA-N
MW297.40 g/mol
LogP5.52
Rot. Bonds3

About N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine

N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine (PubChem CID 135227525) has the molecular formula C22H19N and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine
PubChem CID135227525
Molecular FormulaC22H19N
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC NameN-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine
SMILESC#C/C=C\C(=C/C)N(C)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H19N/c1-4-6-12-18(5-2)23(3)22-16-17-11-7-8-13-19(17)20-14-9-10-15-21(20)22/h1,5-16H,2-3H3/b12-6-,18-5+
InChIKeyRHVOECCYJCGOPV-RFHQQVIFSA-N
XLogP5.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-phenylphenanthren-9-amine
CID 22944746
N-methyl-N-naphthalen-1-ylphenanthren-9-amine
CID 18740121
N-phenanthren-9-yl-N-propan-2-ylphenanthren-9-amine
CID 59308162
N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine
CID 144756695
ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine
CID 144756694
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine
CID 123672805
N-methyl-N-phenanthren-9-ylisoquinolin-1-amine
CID 89072690
N-ethyl-N-phenylphenanthren-9-amine
CID 126656555
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
phenanthren-9-ylboronic acid
CID 158011086

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine?
The IUPAC name of N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine (CID 135227525) is N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine is C#C/C=C\C(=C/C)N(C)c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine?
The InChIKey is RHVOECCYJCGOPV-RFHQQVIFSA-N. The full InChI is InChI=1S/C22H19N/c1-4-6-12-18(5-2)23(3)22-16-17-11-7-8-13-19(17)20-14-9-10-15-21(20)22/h1,5-16H,2-3H3/b12-6-,18-5+.
What are the key properties of N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine?
N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine has a molecular weight of 297.40 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine is sourced from PubChem (CID 135227525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).