1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine

C18H27NO — CID 65081192

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N)(CC2OCCc3ccccc32)CC1
InChIInChI=1S/C18H27NO/c1-14-5-4-10-18(19,11-8-14)13-17-16-7-3-2-6-15(16)9-12-20-17/h2-3,6-7,14,17H,4-5,8-13,19H2,1H3
InChIKeyKQVFSPNKTVVGRH-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.99
Rot. Bonds2

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine (PubChem CID 65081192) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine
PubChem CID65081192
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N)(CC2OCCc3ccccc32)CC1
InChIInChI=1S/C18H27NO/c1-14-5-4-10-18(19,11-8-14)13-17-16-7-3-2-6-15(16)9-12-20-17/h2-3,6-7,14,17H,4-5,8-13,19H2,1H3
InChIKeyKQVFSPNKTVVGRH-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylcyclopentan-1-ol
CID 64514062
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol
CID 79951061
3-amino-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclohexan-1-ol
CID 80561271
1-(3,4-dihydro-1H-isochromen-1-ylmethoxymethyl)cyclohexan-1-amine
CID 64574632
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 65086149
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol
CID 79949074
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
4-methyl-1-(oxolan-2-ylmethyl)cycloheptan-1-amine
CID 65081188
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclopentan-1-amine
CID 63772469
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine (CID 65081192) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine is CC1CCCC(N)(CC2OCCc3ccccc32)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine?
The InChIKey is KQVFSPNKTVVGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-14-5-4-10-18(19,11-8-14)13-17-16-7-3-2-6-15(16)9-12-20-17/h2-3,6-7,14,17H,4-5,8-13,19H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine is sourced from PubChem (CID 65081192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).