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

C20H24Cl2N2 — CID 164629050

IUPACN'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine
SMILESNCCCCN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H24Cl2N2/c21-18-9-7-14(13-19(18)22)15-8-10-20(24-12-4-3-11-23)17-6-2-1-5-16(15)17/h1-2,5-7,9,13,15,20,24H,3-4,8,10-12,23H2/t15-,20+/m0/s1
InChIKeyHECDWHDJGKRBCA-MGPUTAFESA-N
MW363.33 g/mol
LogP5.29
Rot. Bonds6

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

N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine (PubChem CID 164629050) has the molecular formula C20H24Cl2N2 and a molecular weight of 363.33 g/mol. Its IUPAC name is N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine
PubChem CID164629050
Molecular FormulaC20H24Cl2N2
Molecular Weight363.33 g/mol
Exact Mass362.13
IUPAC NameN'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine
SMILESNCCCCN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H24Cl2N2/c21-18-9-7-14(13-19(18)22)15-8-10-20(24-12-4-3-11-23)17-6-2-1-5-16(15)17/h1-2,5-7,9,13,15,20,24H,3-4,8,10-12,23H2/t15-,20+/m0/s1
InChIKeyHECDWHDJGKRBCA-MGPUTAFESA-N
XLogP5.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.33
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine?
The IUPAC name of N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine (CID 164629050) is N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine?
The canonical SMILES for N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine is NCCCCN[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]butane-1,4-diamine?
The InChIKey is HECDWHDJGKRBCA-MGPUTAFESA-N. The full InChI is InChI=1S/C20H24Cl2N2/c21-18-9-7-14(13-19(18)22)15-8-10-20(24-12-4-3-11-23)17-6-2-1-5-16(15)17/h1-2,5-7,9,13,15,20,24H,3-4,8,10-12,23H2/t15-,20+/m0/s1.
What are the key properties of N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine?
N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butane-1,4-diamine has a molecular weight of 363.33 g/mol, XLogP of 5.29, 6 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]butane-1,4-diamine is sourced from PubChem (CID 164629050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).