N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride

C21H30ClNOS — CID 23126384

IUPACN-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride
SMILESCCCN(CCc1cccs1)CC1CCCc2cc(OC)ccc21.Cl
InChIInChI=1S/C21H29NOS.ClH/c1-3-12-22(13-11-20-8-5-14-24-20)16-18-7-4-6-17-15-19(23-2)9-10-21(17)18;/h5,8-10,14-15,18H,3-4,6-7,11-13,16H2,1-2H3;1H
InChIKeyKKSOHKFTWLUPFR-UHFFFAOYSA-N
MW380.00 g/mol
LogP5.55
Rot. Bonds8

About N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride

N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride (PubChem CID 23126384) has the molecular formula C21H30ClNOS and a molecular weight of 380.00 g/mol. Its IUPAC name is N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride
PubChem CID23126384
Molecular FormulaC21H30ClNOS
Molecular Weight380.00 g/mol
Exact Mass379.17
IUPAC NameN-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride
SMILESCCCN(CCc1cccs1)CC1CCCc2cc(OC)ccc21.Cl
InChIInChI=1S/C21H29NOS.ClH/c1-3-12-22(13-11-20-8-5-14-24-20)16-18-7-4-6-17-15-19(23-2)9-10-21(17)18;/h5,8-10,14-15,18H,3-4,6-7,11-13,16H2,1-2H3;1H
InChIKeyKKSOHKFTWLUPFR-UHFFFAOYSA-N
XLogP5.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.00
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride?
The IUPAC name of N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride (CID 23126384) is N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride?
The canonical SMILES for N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride is CCCN(CCc1cccs1)CC1CCCc2cc(OC)ccc21.Cl.
What is the InChIKey of N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride?
The InChIKey is KKSOHKFTWLUPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NOS.ClH/c1-3-12-22(13-11-20-8-5-14-24-20)16-18-7-4-6-17-15-19(23-2)9-10-21(17)18;/h5,8-10,14-15,18H,3-4,6-7,11-13,16H2,1-2H3;1H.
What are the key properties of N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride?
N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride has a molecular weight of 380.00 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-(2-thiophen-2-ylethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 23126384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).