(2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate

C12H21ClN2O2 — CID 123564657

IUPAC(2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate
SMILESC=CC(Cl)=C(C)C(OC(=O)NC(C)C)C(C)N
InChIInChI=1S/C12H21ClN2O2/c1-6-10(13)8(4)11(9(5)14)17-12(16)15-7(2)3/h6-7,9,11H,1,14H2,2-5H3,(H,15,16)
InChIKeyJMGCUHPPWKDYQD-UHFFFAOYSA-N
MW260.77 g/mol
LogP2.54
Rot. Bonds5

About (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate

(2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate (PubChem CID 123564657) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.77 g/mol. Its IUPAC name is (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate
PubChem CID123564657
Molecular FormulaC12H21ClN2O2
Molecular Weight260.77 g/mol
Exact Mass260.13
IUPAC Name(2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate
SMILESC=CC(Cl)=C(C)C(OC(=O)NC(C)C)C(C)N
InChIInChI=1S/C12H21ClN2O2/c1-6-10(13)8(4)11(9(5)14)17-12(16)15-7(2)3/h6-7,9,11H,1,14H2,2-5H3,(H,15,16)
InChIKeyJMGCUHPPWKDYQD-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylpent-3-en-2-yl prop-2-enoate
CID 175606841
[(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-propan-2-ylcarbamate
CID 58805113
sodium N-propan-2-ylprop-2-enamide
CID 19004870
ethyl N-propan-2-ylcarbamate;propan-2-yl N-propan-2-ylcarbamate
CID 167448544
1-(carbamoylamino)ethyl prop-2-enoate
CID 22146186
2-hydroxyethyl N-propan-2-ylcarbamate
CID 71382722
2-[acetyl(prop-2-enyl)amino]-N-propan-2-ylacetamide
CID 113158494
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
1-carbonochloridoyloxyethyl prop-2-enoate
CID 56990003
N-[(2S)-3-aminobutan-2-yl]acetamide
CID 58714923
(3Z,5Z)-3,4-dichloro-5-fluoro-6,7-dimethylocta-1,3,5-triene
CID 155708974
[(2S)-2-amino-3-methylbutyl] N-propan-2-ylcarbamate
CID 58818558

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate?
The IUPAC name of (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate (CID 123564657) is (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate.
What is the SMILES notation for (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate?
The canonical SMILES for (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate is C=CC(Cl)=C(C)C(OC(=O)NC(C)C)C(C)N.
What is the InChIKey of (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate?
The InChIKey is JMGCUHPPWKDYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O2/c1-6-10(13)8(4)11(9(5)14)17-12(16)15-7(2)3/h6-7,9,11H,1,14H2,2-5H3,(H,15,16).
What are the key properties of (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate?
(2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate has a molecular weight of 260.77 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chloro-4-methylhepta-4,6-dien-3-yl) N-propan-2-ylcarbamate is sourced from PubChem (CID 123564657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).