N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C18H27NO — CID 81395681

IUPACN-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2N[C@H](C)C1CCCC1
InChIInChI=1S/C18H27NO/c1-13-7-5-10-16-17(11-6-12-20-18(13)16)19-14(2)15-8-3-4-9-15/h5,7,10,14-15,17,19H,3-4,6,8-9,11-12H2,1-2H3/t14-,17?/m1/s1
InChIKeyULVNGZIVDVLBNM-XPCCGILXSA-N
MW273.42 g/mol
LogP4.38
Rot. Bonds3

About N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 81395681) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID81395681
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2N[C@H](C)C1CCCC1
InChIInChI=1S/C18H27NO/c1-13-7-5-10-16-17(11-6-12-20-18(13)16)19-14(2)15-8-3-4-9-15/h5,7,10,14-15,17,19H,3-4,6,8-9,11-12H2,1-2H3/t14-,17?/m1/s1
InChIKeyULVNGZIVDVLBNM-XPCCGILXSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-cyclohexylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81390991
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
N-(3,3-dimethylbutan-2-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104827930
9-methyl-N-(4-methylpentan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775765
N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43756033
9-methyl-N-(1-methylsulfonylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64630387
methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate
CID 43786783
9-methyl-N-(1-methylsulfinylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104537553
(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 103922465
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanamide
CID 115867765
9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106224692
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 81395681) is N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCCC2N[C@H](C)C1CCCC1.
What is the InChIKey of N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is ULVNGZIVDVLBNM-XPCCGILXSA-N. The full InChI is InChI=1S/C18H27NO/c1-13-7-5-10-16-17(11-6-12-20-18(13)16)19-14(2)15-8-3-4-9-15/h5,7,10,14-15,17,19H,3-4,6,8-9,11-12H2,1-2H3/t14-,17?/m1/s1.
What are the key properties of N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 273.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 81395681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).