(1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine

C18H20ClNO — CID 81374878

IUPAC(1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
SMILESC[C@H](NCC1OCCc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C18H20ClNO/c1-13(15-7-4-5-9-17(15)19)20-12-18-16-8-3-2-6-14(16)10-11-21-18/h2-9,13,18,20H,10-12H2,1H3/t13-,18?/m0/s1
InChIKeyGSACBUJSVXHNBO-FVRDMJKUSA-N
MW301.82 g/mol
LogP4.30
Rot. Bonds4

About (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine

(1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine (PubChem CID 81374878) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
PubChem CID81374878
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name(1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
SMILESC[C@H](NCC1OCCc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C18H20ClNO/c1-13(15-7-4-5-9-17(15)19)20-12-18-16-8-3-2-6-14(16)10-11-21-18/h2-9,13,18,20H,10-12H2,1H3/t13-,18?/m0/s1
InChIKeyGSACBUJSVXHNBO-FVRDMJKUSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
CID 81378066
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
(1R)-1-(2-chlorophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 81378620
2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
CID 103479154
(1R)-1-(2-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81376970
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
1-(2-chlorophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82835073
(1R)-1-(2-chlorophenyl)-N-(cyclobutylmethyl)ethanamine
CID 81377860
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 81377462
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine (CID 81374878) is (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine is C[C@H](NCC1OCCc2ccccc21)c1ccccc1Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
The InChIKey is GSACBUJSVXHNBO-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-13(15-7-4-5-9-17(15)19)20-12-18-16-8-3-2-6-14(16)10-11-21-18/h2-9,13,18,20H,10-12H2,1H3/t13-,18?/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
(1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine has a molecular weight of 301.82 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine is sourced from PubChem (CID 81374878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).