[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid

C18H17Cl2NO2 — CID 135312072

IUPAC[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H17Cl2NO2/c1-21(18(22)23)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(19)16(20)10-11/h2-6,8,10,12,17H,7,9H2,1H3,(H,22,23)/t12-,17-/m0/s1
InChIKeyNKGSDMBFFFMMMO-SJCJKPOMSA-N
MW350.25 g/mol
LogP5.57
Rot. Bonds2

About [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid

[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid (PubChem CID 135312072) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid
PubChem CID135312072
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H17Cl2NO2/c1-21(18(22)23)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(19)16(20)10-11/h2-6,8,10,12,17H,7,9H2,1H3,(H,22,23)/t12-,17-/m0/s1
InChIKeyNKGSDMBFFFMMMO-SJCJKPOMSA-N
XLogP5.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Sertraline
CID 68617
Sertraline Hydrochloride
CID 63009
n-Methyl sertraline
CID 18642483
Sertraline, cis-(-)-
CID 54375
Sertraline, trans-(A+-)-
CID 9882979
Sertraline Hydrochloride, trans-(A+-)-
CID 18600608
4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine
CID 5203
Sertraline(1+)
CID 1616961
4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
CID 13408687
Sertraline hydrochloride, cis-(-)-
CID 13408688
trans-(2R,4S)-4-(3,4-dichlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 53316822
cis-(2S,4S)-4-(3,4-dichlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 53319478

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid?
The IUPAC name of [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid (CID 135312072) is [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid.
What is the SMILES notation for [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid?
The canonical SMILES for [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid is CN(C(=O)O)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid?
The InChIKey is NKGSDMBFFFMMMO-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-21(18(22)23)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(19)16(20)10-11/h2-6,8,10,12,17H,7,9H2,1H3,(H,22,23)/t12-,17-/m0/s1.
What are the key properties of [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid?
[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid has a molecular weight of 350.25 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid is sourced from PubChem (CID 135312072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).