2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline

C17H18ClNO — CID 65023578

IUPAC2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
SMILESClCc1ccccc1NCC1OCCc2ccccc21
InChIInChI=1S/C17H18ClNO/c18-11-14-6-2-4-8-16(14)19-12-17-15-7-3-1-5-13(15)9-10-20-17/h1-8,17,19H,9-12H2
InChIKeyWOXXRWOZFGKATG-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.15
Rot. Bonds4

About 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline

2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline (PubChem CID 65023578) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
PubChem CID65023578
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
SMILESClCc1ccccc1NCC1OCCc2ccccc21
InChIInChI=1S/C17H18ClNO/c18-11-14-6-2-4-8-16(14)19-12-17-15-7-3-1-5-13(15)9-10-20-17/h1-8,17,19H,9-12H2
InChIKeyWOXXRWOZFGKATG-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759846
2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
CID 103479154
1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene
CID 115956628
2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine
CID 106365126
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
N-(2-benzylphenyl)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetamide
CID 97082587
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline?
The IUPAC name of 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline (CID 65023578) is 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline?
The canonical SMILES for 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline is ClCc1ccccc1NCC1OCCc2ccccc21.
What is the InChIKey of 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline?
The InChIKey is WOXXRWOZFGKATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c18-11-14-6-2-4-8-16(14)19-12-17-15-7-3-1-5-13(15)9-10-20-17/h1-8,17,19H,9-12H2.
What are the key properties of 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline?
2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline has a molecular weight of 287.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline is sourced from PubChem (CID 65023578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).