(1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

C10H13ClN2 — CID 57252553

IUPAC(1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2ccc(N)cc2[C@@H]1Cl
InChIInChI=1S/C10H13ClN2/c1-13-5-4-7-2-3-8(12)6-9(7)10(13)11/h2-3,6,10H,4-5,12H2,1H3/t10-/m1/s1
InChIKeyOLBKWIDUEJUAAP-SNVBAGLBSA-N
MW196.68 g/mol
LogP1.99
Rot. Bonds

About (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

(1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 57252553) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name(1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID57252553
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name(1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2ccc(N)cc2[C@@H]1Cl
InChIInChI=1S/C10H13ClN2/c1-13-5-4-7-2-3-8(12)6-9(7)10(13)11/h2-3,6,10H,4-5,12H2,1H3/t10-/m1/s1
InChIKeyOLBKWIDUEJUAAP-SNVBAGLBSA-N
XLogP1.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 11096090
2-methyl-1-pentyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 70184835
(6aS)-2-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 89200446
3-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-amine
CID 105490242
(8R)-8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 129395359
3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 75180270
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
(8R)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 57293578
7-amino-1,2,3,4-tetrahydronaphthalen-1-ol
CID 15840809
8-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 105470466
(1R)-1,2,7-trimethyl-3,4-dihydro-1H-isoquinoline
CID 102162097
4-(1-methylpiperidin-4-yl)benzene-1,3-diamine
CID 142507693

Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (CID 57252553) is (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is CN1CCc2ccc(N)cc2[C@@H]1Cl.
What is the InChIKey of (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is OLBKWIDUEJUAAP-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H13ClN2/c1-13-5-4-7-2-3-8(12)6-9(7)10(13)11/h2-3,6,10H,4-5,12H2,1H3/t10-/m1/s1.
What are the key properties of (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
(1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 196.68 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 57252553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).