2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid

C18H28ClNO2 — CID 122039602

IUPAC2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid
SMILESCCCCC(NC(Cc1cccc(Cl)c1)CC(C)C)C(=O)O
InChIInChI=1S/C18H28ClNO2/c1-4-5-9-17(18(21)22)20-16(10-13(2)3)12-14-7-6-8-15(19)11-14/h6-8,11,13,16-17,20H,4-5,9-10,12H2,1-3H3,(H,21,22)
InChIKeyMBZNMSLNODEWBI-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.53
Rot. Bonds10

About 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid

2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid (PubChem CID 122039602) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid
PubChem CID122039602
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Name2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid
SMILESCCCCC(NC(Cc1cccc(Cl)c1)CC(C)C)C(=O)O
InChIInChI=1S/C18H28ClNO2/c1-4-5-9-17(18(21)22)20-16(10-13(2)3)12-14-7-6-8-15(19)11-14/h6-8,11,13,16-17,20H,4-5,9-10,12H2,1-3H3,(H,21,22)
InChIKeyMBZNMSLNODEWBI-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
2-(1-phenylpentan-2-ylamino)hexanoic acid
CID 122039601
2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid
CID 122127902
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
N-[1-(3-chlorophenyl)propan-2-yl]-4-methylpentan-2-amine
CID 43694863
1-(3-chlorophenyl)-6-methyl-N-propylheptan-2-amine
CID 83162303
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]hexanamide
CID 60854385
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid?
The IUPAC name of 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid (CID 122039602) is 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid is CCCCC(NC(Cc1cccc(Cl)c1)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid?
The InChIKey is MBZNMSLNODEWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO2/c1-4-5-9-17(18(21)22)20-16(10-13(2)3)12-14-7-6-8-15(19)11-14/h6-8,11,13,16-17,20H,4-5,9-10,12H2,1-3H3,(H,21,22).
What are the key properties of 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid?
2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid has a molecular weight of 325.88 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid is sourced from PubChem (CID 122039602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).