methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate

C19H16BrNO3 — CID 102512897

IUPACmethyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate
SMILESCOC(=O)NC(c1cccc(Br)c1)c1c(O)ccc2ccccc12
InChIInChI=1S/C19H16BrNO3/c1-24-19(23)21-18(13-6-4-7-14(20)11-13)17-15-8-3-2-5-12(15)9-10-16(17)22/h2-11,18,22H,1H3,(H,21,23)
InChIKeyYFHGJUDMZSPYDG-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.75
Rot. Bonds3

About methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate

methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate (PubChem CID 102512897) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate
PubChem CID102512897
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Namemethyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate
SMILESCOC(=O)NC(c1cccc(Br)c1)c1c(O)ccc2ccccc12
InChIInChI=1S/C19H16BrNO3/c1-24-19(23)21-18(13-6-4-7-14(20)11-13)17-15-8-3-2-5-12(15)9-10-16(17)22/h2-11,18,22H,1H3,(H,21,23)
InChIKeyYFHGJUDMZSPYDG-UHFFFAOYSA-N
XLogP4.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-amino-(3-bromophenyl)methyl]naphthalen-2-ol
CID 39345444
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methoxybenzamide
CID 2787112
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 877378
1-(3-bromophenyl)-N-methyl-1-(2-methylnaphthalen-1-yl)methanamine
CID 81428889
N-[(5-bromo-2-hydroxyphenyl)-(2-hydroxynaphthalen-1-yl)methyl]benzamide
CID 122396722
1-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 42954212
2,2,2-trifluoro-N-[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]acetamide
CID 721381
N-[(2-hydroxynaphthalen-1-yl)-(4-methylphenyl)methyl]acetamide
CID 2876968
N-[(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]prop-2-enamide
CID 102482362
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 19165242
2-bromo-5-fluoro-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]benzamide
CID 55451553
N-[(R)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 767503

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate?
The IUPAC name of methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate (CID 102512897) is methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate?
The canonical SMILES for methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate is COC(=O)NC(c1cccc(Br)c1)c1c(O)ccc2ccccc12.
What is the InChIKey of methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate?
The InChIKey is YFHGJUDMZSPYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-24-19(23)21-18(13-6-4-7-14(20)11-13)17-15-8-3-2-5-12(15)9-10-16(17)22/h2-11,18,22H,1H3,(H,21,23).
What are the key properties of methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate?
methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate has a molecular weight of 386.25 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate is sourced from PubChem (CID 102512897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).