methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate

C15H22ClNO2 — CID 82351285

IUPACmethyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate
SMILESCCC(C)NC(CC(=O)OC)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2/c1-4-11(2)17-14(10-15(18)19-3)9-12-5-7-13(16)8-6-12/h5-8,11,14,17H,4,9-10H2,1-3H3
InChIKeyHAXKTGHKLLSEHL-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.20
Rot. Bonds7

About methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate

methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate (PubChem CID 82351285) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate
PubChem CID82351285
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Namemethyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate
SMILESCCC(C)NC(CC(=O)OC)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2/c1-4-11(2)17-14(10-15(18)19-3)9-12-5-7-13(16)8-6-12/h5-8,11,14,17H,4,9-10H2,1-3H3
InChIKeyHAXKTGHKLLSEHL-UHFFFAOYSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(butan-2-ylamino)-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 82351461
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
CID 82351293
3-(butan-2-ylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350646
methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate
CID 82351403
3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 82351137
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate
CID 54908422
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(propan-2-ylamino)butanoate
CID 82351467
methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate
CID 103917108
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate?
The IUPAC name of methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate (CID 82351285) is methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate.
What is the SMILES notation for methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate?
The canonical SMILES for methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate is CCC(C)NC(CC(=O)OC)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate?
The InChIKey is HAXKTGHKLLSEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-4-11(2)17-14(10-15(18)19-3)9-12-5-7-13(16)8-6-12/h5-8,11,14,17H,4,9-10H2,1-3H3.
What are the key properties of methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate?
methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate has a molecular weight of 283.80 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate is sourced from PubChem (CID 82351285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).