(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine

C36H31ClN2O — CID 174360514

IUPAC(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine
SMILESC1=CNc2ccccc2C=C1.Cc1cc(N)ccc1C(=O)C1=c2ccc3c(c2CCC1)CC=c1c(Cl)cccc1=3
InChIInChI=1S/C26H22ClNO.C10H9N/c1-15-14-16(28)8-9-17(15)26(29)24-6-2-4-18-20-12-13-23-19(5-3-7-25(23)27)21(20)10-11-22(18)24;1-2-7-10-9(5-1)6-3-4-8-11-10/h3,5,7-11,13-14H,2,4,6,12,28H2,1H3;1-8,11H
InChIKeyMNMMXDYURYKOAO-UHFFFAOYSA-N
MW543.11 g/mol
LogP6.86
Rot. Bonds2

About (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine

(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine (PubChem CID 174360514) has the molecular formula C36H31ClN2O and a molecular weight of 543.11 g/mol. Its IUPAC name is (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine.

Molecular Properties

Compound Name(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine
PubChem CID174360514
Molecular FormulaC36H31ClN2O
Molecular Weight543.11 g/mol
Exact Mass542.21
IUPAC Name(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine
SMILESC1=CNc2ccccc2C=C1.Cc1cc(N)ccc1C(=O)C1=c2ccc3c(c2CCC1)CC=c1c(Cl)cccc1=3
InChIInChI=1S/C26H22ClNO.C10H9N/c1-15-14-16(28)8-9-17(15)26(29)24-6-2-4-18-20-12-13-23-19(5-3-7-25(23)27)21(20)10-11-22(18)24;1-2-7-10-9(5-1)6-3-4-8-11-10/h3,5,7-11,13-14H,2,4,6,12,28H2,1H3;1-8,11H
InChIKeyMNMMXDYURYKOAO-UHFFFAOYSA-N
XLogP6.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.11
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 174314463
[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone
CID 174326576
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
8-chloro-7-fluoro-1-methyl-2,3,4,5-tetrahydrochrysene
CID 175252158
3,5-dimethoxy-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide
CID 174412438
2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174324486
(3-amino-2-methylphenyl)-(4-amino-2-methylphenyl)methanone
CID 118105017
(4-amino-2-chlorophenyl)-(4-fluoro-2-methylphenyl)methanone
CID 18618724
(2,6-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450771
2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid
CID 174294905
8-chloro-1-ethyl-7-fluoro-2,3,4,5-tetrahydrochrysene
CID 174532842
(4-amino-2-methylphenyl)-(2,4-diaminophenyl)methanone
CID 163468215

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine?
The IUPAC name of (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine (CID 174360514) is (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine.
What is the SMILES notation for (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine?
The canonical SMILES for (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine is C1=CNc2ccccc2C=C1.Cc1cc(N)ccc1C(=O)C1=c2ccc3c(c2CCC1)CC=c1c(Cl)cccc1=3.
What is the InChIKey of (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine?
The InChIKey is MNMMXDYURYKOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO.C10H9N/c1-15-14-16(28)8-9-17(15)26(29)24-6-2-4-18-20-12-13-23-19(5-3-7-25(23)27)21(20)10-11-22(18)24;1-2-7-10-9(5-1)6-3-4-8-11-10/h3,5,7-11,13-14H,2,4,6,12,28H2,1H3;1-8,11H.
What are the key properties of (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine?
(4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine has a molecular weight of 543.11 g/mol, XLogP of 6.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylphenyl)-(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)methanone;1H-1-benzazepine is sourced from PubChem (CID 174360514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).