(2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol

C21H21BrN2O2 — CID 143856463

IUPAC(2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol
SMILESCc1cccc(C(O)NCc2ccc(Oc3cccc(Br)c3)cc2)c1N
InChIInChI=1S/C21H21BrN2O2/c1-14-4-2-7-19(20(14)23)21(25)24-13-15-8-10-17(11-9-15)26-18-6-3-5-16(22)12-18/h2-12,21,24-25H,13,23H2,1H3
InChIKeyJIZQRIGHXJPPRX-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.91
Rot. Bonds6

About (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol

(2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol (PubChem CID 143856463) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol.

Molecular Properties

Compound Name(2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol
PubChem CID143856463
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name(2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol
SMILESCc1cccc(C(O)NCc2ccc(Oc3cccc(Br)c3)cc2)c1N
InChIInChI=1S/C21H21BrN2O2/c1-14-4-2-7-19(20(14)23)21(25)24-13-15-8-10-17(11-9-15)26-18-6-3-5-16(22)12-18/h2-12,21,24-25H,13,23H2,1H3
InChIKeyJIZQRIGHXJPPRX-UHFFFAOYSA-N
XLogP4.91
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(3-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63498401
N-[[4-(3-bromophenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 63552745
4-(4-ethylphenoxy)-2-methylaniline
CID 26190351
bis[4-(3-bromophenoxy)phenyl]methanone
CID 22494465
1-bromo-3-(4-phenylmethoxyphenoxy)benzene
CID 44818238
3-hydroxy-2-[(4-phenoxyphenyl)methylamino]butanamide
CID 57057226
4-(3-bromophenoxy)-2-methylbenzenesulfonyl chloride
CID 43436489
N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
CID 63943681
5-[(3-bromophenoxy)methyl]-2-methylphenol
CID 117221825
1-(2,3-dichlorophenyl)-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 22483298
4-(3-bromophenoxy)-2-methylbenzaldehyde
CID 62136616
N-[[4-(3-bromophenoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 63550513

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol?
The IUPAC name of (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol (CID 143856463) is (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol.
What is the SMILES notation for (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol?
The canonical SMILES for (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol is Cc1cccc(C(O)NCc2ccc(Oc3cccc(Br)c3)cc2)c1N.
What is the InChIKey of (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol?
The InChIKey is JIZQRIGHXJPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-14-4-2-7-19(20(14)23)21(25)24-13-15-8-10-17(11-9-15)26-18-6-3-5-16(22)12-18/h2-12,21,24-25H,13,23H2,1H3.
What are the key properties of (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol?
(2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol has a molecular weight of 413.32 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol is sourced from PubChem (CID 143856463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).