(NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine

C15H20N2O — CID 40569980

IUPAC(NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine
SMILESO/N=C1\Cc2ccccc2[C@@H]1N1CCCCCC1
InChIInChI=1S/C15H20N2O/c18-16-14-11-12-7-3-4-8-13(12)15(14)17-9-5-1-2-6-10-17/h3-4,7-8,15,18H,1-2,5-6,9-11H2/b16-14+/t15-/m0/s1
InChIKeyAGRSZECUOPIZDS-IDTYTIONSA-N
MW244.34 g/mol
LogP2.99
Rot. Bonds1

About (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine

(NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine (PubChem CID 40569980) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine
PubChem CID40569980
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine
SMILESO/N=C1\Cc2ccccc2[C@@H]1N1CCCCCC1
InChIInChI=1S/C15H20N2O/c18-16-14-11-12-7-3-4-8-13(12)15(14)17-9-5-1-2-6-10-17/h3-4,7-8,15,18H,1-2,5-6,9-11H2/b16-14+/t15-/m0/s1
InChIKeyAGRSZECUOPIZDS-IDTYTIONSA-N
XLogP2.99
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-(1-piperidin-1-yl-1,3-dihydroinden-2-ylidene)hydroxylamine
CID 6513919
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CID 5203468
(NE)-N-[(1S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroinden-2-ylidene]hydroxylamine
CID 99641963
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-dihydroinden-2-ylidene]hydroxylamine
CID 5073866
(NZ)-N-(1-amino-1,3-dihydroinden-2-ylidene)hydroxylamine
CID 58684839
(1S,2S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 14126785
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine
CID 141000985
(1R,2R)-1-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 14476580
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
(NE)-N-[(2R)-2-(3,4-dihydro-2H-quinolin-1-yl)cyclopentylidene]hydroxylamine
CID 98157882
1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69194422
(NZ)-N-(7-amino-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)hydroxylamine
CID 53326222

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine (CID 40569980) is (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine is O/N=C1\Cc2ccccc2[C@@H]1N1CCCCCC1.
What is the InChIKey of (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine?
The InChIKey is AGRSZECUOPIZDS-IDTYTIONSA-N. The full InChI is InChI=1S/C15H20N2O/c18-16-14-11-12-7-3-4-8-13(12)15(14)17-9-5-1-2-6-10-17/h3-4,7-8,15,18H,1-2,5-6,9-11H2/b16-14+/t15-/m0/s1.
What are the key properties of (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine?
(NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine has a molecular weight of 244.34 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S)-1-(azepan-1-yl)-1,3-dihydroinden-2-ylidene]hydroxylamine is sourced from PubChem (CID 40569980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).