(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate

C12H15ClN2O2 — CID 70611818

IUPAC(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate
SMILESCN(C)C(N)=CC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2/c1-15(2)11(14)7-12(16)17-8-9-3-5-10(13)6-4-9/h3-7H,8,14H2,1-2H3
InChIKeyNFSMJBCCPATOHL-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.74
Rot. Bonds4

About (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate

(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate (PubChem CID 70611818) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate
PubChem CID70611818
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate
SMILESCN(C)C(N)=CC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2/c1-15(2)11(14)7-12(16)17-8-9-3-5-10(13)6-4-9/h3-7H,8,14H2,1-2H3
InChIKeyNFSMJBCCPATOHL-UHFFFAOYSA-N
XLogP1.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
CID 91701351
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
(4-chlorophenyl)methyl N-(dimethylaminodisulfanyl)carbamate
CID 21150798
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
(3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate
CID 149437328
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate?
The IUPAC name of (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate (CID 70611818) is (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate is CN(C)C(N)=CC(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate?
The InChIKey is NFSMJBCCPATOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-15(2)11(14)7-12(16)17-8-9-3-5-10(13)6-4-9/h3-7H,8,14H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate?
(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate has a molecular weight of 254.72 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 70611818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).