(3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride

C18H22Cl2N2O2 — CID 66724855

IUPAC(3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride
SMILESCN(C)c1cccc(-c2cc([C@H](CN)CC(=O)O)ccc2Cl)c1.Cl
InChIInChI=1S/C18H21ClN2O2.ClH/c1-21(2)15-5-3-4-13(8-15)16-9-12(6-7-17(16)19)14(11-20)10-18(22)23;/h3-9,14H,10-11,20H2,1-2H3,(H,22,23);1H/t14-;/m0./s1
InChIKeyIWUHUTUVRUPTBU-UQKRIMTDSA-N
MW369.29 g/mol
LogP4.01
Rot. Bonds6

About (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride

(3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride (PubChem CID 66724855) has the molecular formula C18H22Cl2N2O2 and a molecular weight of 369.29 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride
PubChem CID66724855
Molecular FormulaC18H22Cl2N2O2
Molecular Weight369.29 g/mol
Exact Mass368.11
IUPAC Name(3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride
SMILESCN(C)c1cccc(-c2cc([C@H](CN)CC(=O)O)ccc2Cl)c1.Cl
InChIInChI=1S/C18H21ClN2O2.ClH/c1-21(2)15-5-3-4-13(8-15)16-9-12(6-7-17(16)19)14(11-20)10-18(22)23;/h3-9,14H,10-11,20H2,1-2H3,(H,22,23);1H/t14-;/m0./s1
InChIKeyIWUHUTUVRUPTBU-UQKRIMTDSA-N
XLogP4.01
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride (CID 66724855) is (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride is CN(C)c1cccc(-c2cc([C@H](CN)CC(=O)O)ccc2Cl)c1.Cl.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride?
The InChIKey is IWUHUTUVRUPTBU-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H21ClN2O2.ClH/c1-21(2)15-5-3-4-13(8-15)16-9-12(6-7-17(16)19)14(11-20)10-18(22)23;/h3-9,14H,10-11,20H2,1-2H3,(H,22,23);1H/t14-;/m0./s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride?
(3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride has a molecular weight of 369.29 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[4-chloro-3-[3-(dimethylamino)phenyl]phenyl]butanoic acid;hydrochloride is sourced from PubChem (CID 66724855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).