(4-amino-3-benzhydryl-5-methylphenyl)methanediol

C21H21NO2 — CID 68628796

IUPAC(4-amino-3-benzhydryl-5-methylphenyl)methanediol
SMILESCc1cc(C(O)O)cc(C(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C21H21NO2/c1-14-12-17(21(23)24)13-18(20(14)22)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,19,21,23-24H,22H2,1H3
InChIKeyNMFUUZZQGRWMHZ-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.74
Rot. Bonds4

About (4-amino-3-benzhydryl-5-methylphenyl)methanediol

(4-amino-3-benzhydryl-5-methylphenyl)methanediol (PubChem CID 68628796) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (4-amino-3-benzhydryl-5-methylphenyl)methanediol.

Molecular Properties

Compound Name(4-amino-3-benzhydryl-5-methylphenyl)methanediol
PubChem CID68628796
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(4-amino-3-benzhydryl-5-methylphenyl)methanediol
SMILESCc1cc(C(O)O)cc(C(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C21H21NO2/c1-14-12-17(21(23)24)13-18(20(14)22)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,19,21,23-24H,22H2,1H3
InChIKeyNMFUUZZQGRWMHZ-UHFFFAOYSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(S)-(2-amino-3,5-dimethylphenyl)-phenylmethanol
CID 799505
4-[(2-amino-3,5-dimethylphenyl)-(4-hydroxyphenyl)methyl]phenol
CID 171481741
3-benzhydryl-5-bromobenzene-1,2-diamine
CID 174901639
4-(2-amino-1-hydroxy-2-phenylethyl)-2,6-dimethylphenol
CID 55111408
2-benzhydryl-6-methylphenol
CID 154120751
2,4-dimethyl-1-[(4-methylphenyl)-phenylmethyl]benzene
CID 22389703
1-[(3,4-dimethylphenyl)-phenylmethyl]-2,4-dimethylbenzene
CID 54025745
5-[(3,5-diamino-2-methylphenyl)-phenylmethyl]-4-methylbenzene-1,3-diamine
CID 11045838
2-amino-2-(4-amino-3,5-dimethylphenyl)acetic acid
CID 55297559
4-[(4-amino-3,5-dimethylphenyl)-(3-chlorophenyl)methyl]-2,6-dimethylaniline
CID 102145996
2-[(S)-amino(phenyl)methyl]-4-methylphenol
CID 131560802
4-[bis(4-fluorophenyl)methyl]-2,6-dimethylaniline
CID 166514655

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-benzhydryl-5-methylphenyl)methanediol?
The IUPAC name of (4-amino-3-benzhydryl-5-methylphenyl)methanediol (CID 68628796) is (4-amino-3-benzhydryl-5-methylphenyl)methanediol.
What is the SMILES notation for (4-amino-3-benzhydryl-5-methylphenyl)methanediol?
The canonical SMILES for (4-amino-3-benzhydryl-5-methylphenyl)methanediol is Cc1cc(C(O)O)cc(C(c2ccccc2)c2ccccc2)c1N.
What is the InChIKey of (4-amino-3-benzhydryl-5-methylphenyl)methanediol?
The InChIKey is NMFUUZZQGRWMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-14-12-17(21(23)24)13-18(20(14)22)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,19,21,23-24H,22H2,1H3.
What are the key properties of (4-amino-3-benzhydryl-5-methylphenyl)methanediol?
(4-amino-3-benzhydryl-5-methylphenyl)methanediol has a molecular weight of 319.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-benzhydryl-5-methylphenyl)methanediol is sourced from PubChem (CID 68628796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).