methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate

C14H18ClNO2 — CID 116959110

IUPACmethyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate
SMILESCNC(c1ccc(Cl)cc1)C1(C(=O)OC)CCC1
InChIInChI=1S/C14H18ClNO2/c1-16-12(10-4-6-11(15)7-5-10)14(8-3-9-14)13(17)18-2/h4-7,12,16H,3,8-9H2,1-2H3
InChIKeyAQRWPAPYTCRQNT-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.94
Rot. Bonds4

About methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate

methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate (PubChem CID 116959110) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate
PubChem CID116959110
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namemethyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate
SMILESCNC(c1ccc(Cl)cc1)C1(C(=O)OC)CCC1
InChIInChI=1S/C14H18ClNO2/c1-16-12(10-4-6-11(15)7-5-10)14(8-3-9-14)13(17)18-2/h4-7,12,16H,3,8-9H2,1-2H3
InChIKeyAQRWPAPYTCRQNT-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958932
methyl 1-[methylamino-(2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116959124
1-[(4-fluorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958929
methyl 1-[methylamino-(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116959191
1-[(4-chlorophenyl)-(methylamino)methyl]cyclopropan-1-amine
CID 116961162
1-(4-chlorophenyl)-1-(4-ethoxyoxan-4-yl)-N-methylmethanamine
CID 116765668
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
methyl 1-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]cyclobutane-1-carboxylate
CID 134968785
N-[(4-chlorophenyl)-(1-methoxycyclobutyl)methyl]ethanamine
CID 116714564
1-[methylamino(1H-pyrrol-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 116958953
methyl 1-(difluoromethyl)cyclopentane-1-carboxylate
CID 130648445
methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate
CID 22104858

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate (CID 116959110) is methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate is CNC(c1ccc(Cl)cc1)C1(C(=O)OC)CCC1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate?
The InChIKey is AQRWPAPYTCRQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-16-12(10-4-6-11(15)7-5-10)14(8-3-9-14)13(17)18-2/h4-7,12,16H,3,8-9H2,1-2H3.
What are the key properties of methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate?
methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116959110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).