N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine

C18H20Cl2N2 — CID 164615481

IUPACN'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine
SMILESNCCN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H20Cl2N2/c19-16-7-5-12(11-17(16)20)13-6-8-18(22-10-9-21)15-4-2-1-3-14(13)15/h1-5,7,11,13,18,22H,6,8-10,21H2/t13-,18+/m0/s1
InChIKeyVFXRFZCJGWPHTO-SCLBCKFNSA-N
MW335.28 g/mol
LogP4.51
Rot. Bonds4

About N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine

N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine (PubChem CID 164615481) has the molecular formula C18H20Cl2N2 and a molecular weight of 335.28 g/mol. Its IUPAC name is N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine
PubChem CID164615481
Molecular FormulaC18H20Cl2N2
Molecular Weight335.28 g/mol
Exact Mass334.10
IUPAC NameN'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine
SMILESNCCN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H20Cl2N2/c19-16-7-5-12(11-17(16)20)13-6-8-18(22-10-9-21)15-4-2-1-3-14(13)15/h1-5,7,11,13,18,22H,6,8-10,21H2/t13-,18+/m0/s1
InChIKeyVFXRFZCJGWPHTO-SCLBCKFNSA-N
XLogP4.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine with MolForge

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Related Compounds

Sertraline
CID 68617
Sertraline Hydrochloride
CID 63009
Desmethylsertraline
CID 114743
Dasotraline
CID 9947999
n-Methyl sertraline
CID 18642483
3-Dechloro Sertraline Hydrochloride
CID 13408710
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
4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 577181
Sertraline(1+)
CID 1616961

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine (CID 164615481) is N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine is NCCN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine?
The InChIKey is VFXRFZCJGWPHTO-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H20Cl2N2/c19-16-7-5-12(11-17(16)20)13-6-8-18(22-10-9-21)15-4-2-1-3-14(13)15/h1-5,7,11,13,18,22H,6,8-10,21H2/t13-,18+/m0/s1.
What are the key properties of N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine?
N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine has a molecular weight of 335.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine is sourced from PubChem (CID 164615481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).