4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene

C30H29N3 — CID 174472851

IUPAC4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene
SMILESNc1ccc(-c2ccc(N)cc2N)cc1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C12H13N3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1,3,5,7,9-12H,2,4,6,8H2;1-7H,13-15H2
InChIKeyBLAMKQJTUKOPJR-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.97
Rot. Bonds1

About 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene

4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene (PubChem CID 174472851) has the molecular formula C30H29N3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene
PubChem CID174472851
Molecular FormulaC30H29N3
Molecular Weight431.58 g/mol
Exact Mass431.24
IUPAC Name4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene
SMILESNc1ccc(-c2ccc(N)cc2N)cc1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C12H13N3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1,3,5,7,9-12H,2,4,6,8H2;1-7H,13-15H2
InChIKeyBLAMKQJTUKOPJR-UHFFFAOYSA-N
XLogP6.97
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,8,9,10-tetrahydrochrysen-2-amine
CID 174397355
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
acridine;7,8,9,10-tetrahydrochrysen-3-amine
CID 175372875
phenol;1,2,3,4-tetrahydrochrysene
CID 174851188
piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide
CID 174879452
2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene
CID 174265222
2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine
CID 174524521
1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
CID 175241549

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene (CID 174472851) is 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene is Nc1ccc(-c2ccc(N)cc2N)cc1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene?
The InChIKey is BLAMKQJTUKOPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C12H13N3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1,3,5,7,9-12H,2,4,6,8H2;1-7H,13-15H2.
What are the key properties of 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene?
4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene has a molecular weight of 431.58 g/mol, XLogP of 6.97, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)benzene-1,3-diamine;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174472851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).