(1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine

C14H21ClN2 — CID 143571483

IUPAC(1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine
SMILESCCC[C@H](NC)c1cnc(Cl)c2c1CCCC2
InChIInChI=1S/C14H21ClN2/c1-3-6-13(16-2)12-9-17-14(15)11-8-5-4-7-10(11)12/h9,13,16H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyHDTFKWVFHBUBQP-ZDUSSCGKSA-N
MW252.79 g/mol
LogP3.67
Rot. Bonds4

About (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine

(1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine (PubChem CID 143571483) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine
PubChem CID143571483
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name(1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine
SMILESCCC[C@H](NC)c1cnc(Cl)c2c1CCCC2
InChIInChI=1S/C14H21ClN2/c1-3-6-13(16-2)12-9-17-14(15)11-8-5-4-7-10(11)12/h9,13,16H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyHDTFKWVFHBUBQP-ZDUSSCGKSA-N
XLogP3.67
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

cis-[3-(4-Chloro-phenyl)-3-pyridin-3-yl-allyl]-methyl-amine;C2H4O4
CID 20478936
2-(6-Chloro-4-methylpyridin-3-yl)-7-azabicyclo[2.2.1]heptane
CID 44436062
N-[(4-chlorophenyl)-(4-pyridin-4-ylphenyl)methyl]propan-2-amine
CID 76321344
Monodesmethylchlorpheniramine
CID 161321
5-Chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 75582871
(1S)-N-[(2-chloro-3-pyridinyl)methyl]-2-phenylcyclopropan-1-amine
CID 58035576
(1S)-N-[(6-chloro-3-pyridinyl)methyl]-2-phenylcyclopropan-1-amine
CID 87501999
(rac)-N-(4-(4-Chlorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide
CID 89846264
1-(4-Chlorophenyl)-1-(pyridin-3-yl)methanamine
CID 6498817
5,6,7,8-Tetrahydroisoquinolin-8-amine hydrochloride
CID 49797628
1-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-pyridin-3-ylmethanamine
CID 56669047
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-2-methylpropan-1-amine
CID 56672795

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine?
The IUPAC name of (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine (CID 143571483) is (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine?
The canonical SMILES for (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine is CCC[C@H](NC)c1cnc(Cl)c2c1CCCC2.
What is the InChIKey of (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine?
The InChIKey is HDTFKWVFHBUBQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-3-6-13(16-2)12-9-17-14(15)11-8-5-4-7-10(11)12/h9,13,16H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine?
(1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine has a molecular weight of 252.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 143571483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).