(2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride

C30H32ClNO3 — CID 70009753

IUPAC(2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride
SMILESCOc1cccc(C(c2cccc(OC)c2)[C@@H](CN(C)C)C(=O)c2ccc3ccccc3c2)c1.Cl
InChIInChI=1S/C30H31NO3.ClH/c1-31(2)20-28(30(32)25-16-15-21-9-5-6-10-22(21)17-25)29(23-11-7-13-26(18-23)33-3)24-12-8-14-27(19-24)34-4;/h5-19,28-29H,20H2,1-4H3;1H/t28-;/m1./s1
InChIKeyNNKYPKDOCSFBSE-LNLSOMNWSA-N
MW490.04 g/mol
LogP6.47
Rot. Bonds9

About (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride

(2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride (PubChem CID 70009753) has the molecular formula C30H32ClNO3 and a molecular weight of 490.04 g/mol. Its IUPAC name is (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride
PubChem CID70009753
Molecular FormulaC30H32ClNO3
Molecular Weight490.04 g/mol
Exact Mass489.21
IUPAC Name(2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride
SMILESCOc1cccc(C(c2cccc(OC)c2)[C@@H](CN(C)C)C(=O)c2ccc3ccccc3c2)c1.Cl
InChIInChI=1S/C30H31NO3.ClH/c1-31(2)20-28(30(32)25-16-15-21-9-5-6-10-22(21)17-25)29(23-11-7-13-26(18-23)33-3)24-12-8-14-27(19-24)34-4;/h5-19,28-29H,20H2,1-4H3;1H/t28-;/m1./s1
InChIKeyNNKYPKDOCSFBSE-LNLSOMNWSA-N
XLogP6.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
2-benzyl-3-(dimethylamino)-1-naphthalen-2-ylpropan-1-one;hydrochloride
CID 18767247
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine
CID 142658972
2-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 71423704
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
2-methoxy-1-naphthalen-2-ylpropan-1-one
CID 79616176
(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione
CID 70868340
3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
CID 132516605
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 71415166
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride?
The IUPAC name of (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride (CID 70009753) is (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride is COc1cccc(C(c2cccc(OC)c2)[C@@H](CN(C)C)C(=O)c2ccc3ccccc3c2)c1.Cl.
What is the InChIKey of (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride?
The InChIKey is NNKYPKDOCSFBSE-LNLSOMNWSA-N. The full InChI is InChI=1S/C30H31NO3.ClH/c1-31(2)20-28(30(32)25-16-15-21-9-5-6-10-22(21)17-25)29(23-11-7-13-26(18-23)33-3)24-12-8-14-27(19-24)34-4;/h5-19,28-29H,20H2,1-4H3;1H/t28-;/m1./s1.
What are the key properties of (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride?
(2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride has a molecular weight of 490.04 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(dimethylamino)methyl]-3,3-bis(3-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 70009753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).