1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine

C16H24N2O — CID 97269079

IUPAC1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
SMILESNC1CCN(C[C@H]2CCOc3ccccc3C2)CC1
InChIInChI=1S/C16H24N2O/c17-15-5-8-18(9-6-15)12-13-7-10-19-16-4-2-1-3-14(16)11-13/h1-4,13,15H,5-12,17H2/t13-/m0/s1
InChIKeyLDDMAORJKSLRAP-ZDUSSCGKSA-N
MW260.38 g/mol
LogP2.05
Rot. Bonds2

About 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine

1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine (PubChem CID 97269079) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
PubChem CID97269079
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
SMILESNC1CCN(C[C@H]2CCOc3ccccc3C2)CC1
InChIInChI=1S/C16H24N2O/c17-15-5-8-18(9-6-15)12-13-7-10-19-16-4-2-1-3-14(16)11-13/h1-4,13,15H,5-12,17H2/t13-/m0/s1
InChIKeyLDDMAORJKSLRAP-ZDUSSCGKSA-N
XLogP2.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
CID 97284836
4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
CID 72897669
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
1-[1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276178
1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276179
8-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 97278271
1-pyrrolidin-1-yl-2-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97280722
1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 72938207
2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride
CID 154900197

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine (CID 97269079) is 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine is NC1CCN(C[C@H]2CCOc3ccccc3C2)CC1.
What is the InChIKey of 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine?
The InChIKey is LDDMAORJKSLRAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O/c17-15-5-8-18(9-6-15)12-13-7-10-19-16-4-2-1-3-14(16)11-13/h1-4,13,15H,5-12,17H2/t13-/m0/s1.
What are the key properties of 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine?
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine has a molecular weight of 260.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 97269079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).