2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone

C13H16ClNO3 — CID 117427475

IUPAC2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone
SMILESCOc1cc(C(=O)CN)cc(Cl)c1OCC1CC1
InChIInChI=1S/C13H16ClNO3/c1-17-12-5-9(11(16)6-15)4-10(14)13(12)18-7-8-2-3-8/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyKCLNBSGIYVLPSY-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.28
Rot. Bonds6

About 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone

2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone (PubChem CID 117427475) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone
PubChem CID117427475
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone
SMILESCOc1cc(C(=O)CN)cc(Cl)c1OCC1CC1
InChIInChI=1S/C13H16ClNO3/c1-17-12-5-9(11(16)6-15)4-10(14)13(12)18-7-8-2-3-8/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyKCLNBSGIYVLPSY-UHFFFAOYSA-N
XLogP2.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanamine
CID 61344623
2-amino-1-(3-chloro-4-methoxy-5-methylphenyl)ethanone
CID 83835408
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanol
CID 61343380
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-chloro-5-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65460365
5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65456921
5-(bromomethyl)-1-chloro-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63536015
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062164
3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid
CID 117053259
methyl 4-(2-aminoethoxy)-3-chloro-5-methoxybenzoate
CID 117053288
methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
CID 117053306

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone?
The IUPAC name of 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone (CID 117427475) is 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone.
What is the SMILES notation for 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone?
The canonical SMILES for 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone is COc1cc(C(=O)CN)cc(Cl)c1OCC1CC1.
What is the InChIKey of 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone?
The InChIKey is KCLNBSGIYVLPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-12-5-9(11(16)6-15)4-10(14)13(12)18-7-8-2-3-8/h4-5,8H,2-3,6-7,15H2,1H3.
What are the key properties of 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone?
2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone has a molecular weight of 269.73 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanone is sourced from PubChem (CID 117427475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).