1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine

C18H26ClNO — CID 104771386

IUPAC1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(CCl)(NCC2CCOc3ccccc32)CC1
InChIInChI=1S/C18H26ClNO/c1-14-6-9-18(13-19,10-7-14)20-12-15-8-11-21-17-5-3-2-4-16(15)17/h2-5,14-15,20H,6-13H2,1H3
InChIKeyBCXWYHDQOGJRCL-UHFFFAOYSA-N
MW307.86 g/mol
LogP4.33
Rot. Bonds4

About 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine

1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine (PubChem CID 104771386) has the molecular formula C18H26ClNO and a molecular weight of 307.86 g/mol. Its IUPAC name is 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine
PubChem CID104771386
Molecular FormulaC18H26ClNO
Molecular Weight307.86 g/mol
Exact Mass307.17
IUPAC Name1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(CCl)(NCC2CCOc3ccccc32)CC1
InChIInChI=1S/C18H26ClNO/c1-14-6-9-18(13-19,10-7-14)20-12-15-8-11-21-17-5-3-2-4-16(15)17/h2-5,14-15,20H,6-13H2,1H3
InChIKeyBCXWYHDQOGJRCL-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.86
LogP ≤ 54.33
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

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethylcyclobutan-1-amine
CID 115907993
[1-(3,4-dihydro-2H-chromen-4-ylmethylamino)cyclopentyl]methanol
CID 115924343
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylcyclobutan-1-amine
CID 113320280
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 104768322
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dimethylhydrazine
CID 104768421
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine
CID 114177536
5-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)pentan-2-amine
CID 113451444
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
4-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)aniline
CID 104768223

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine?
The IUPAC name of 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine (CID 104771386) is 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine.
What is the SMILES notation for 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine?
The canonical SMILES for 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine is CC1CCC(CCl)(NCC2CCOc3ccccc32)CC1.
What is the InChIKey of 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine?
The InChIKey is BCXWYHDQOGJRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-14-6-9-18(13-19,10-7-14)20-12-15-8-11-21-17-5-3-2-4-16(15)17/h2-5,14-15,20H,6-13H2,1H3.
What are the key properties of 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine?
1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine has a molecular weight of 307.86 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine is sourced from PubChem (CID 104771386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).