6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C14H18BrNO2 — CID 63630625

IUPAC6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H18BrNO2/c1-9(2)16-14(13(17)18)6-5-10-7-12(15)4-3-11(10)8-14/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyJDHBTBOYKDFQIN-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.76
Rot. Bonds3

About 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 63630625) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID63630625
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H18BrNO2/c1-9(2)16-14(13(17)18)6-5-10-7-12(15)4-3-11(10)8-14/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyJDHBTBOYKDFQIN-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 66190009
ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630637
2-amino-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 57352291
methyl 6-bromo-2-(cyclopropylmethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630814
2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
CID 66099185
methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63631176
6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 63630990
6-bromo-2-(2-methoxyethylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 55249627
6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115616483
methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63633254
2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
CID 64527960

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 63630625) is 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CC(C)NC1(C(=O)O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is JDHBTBOYKDFQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9(2)16-14(13(17)18)6-5-10-7-12(15)4-3-11(10)8-14/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 63630625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).