N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride

C12H24ClN3O — CID 90847888

IUPACN-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride
SMILESCC(N)C/C=C/CC1CCCCC(NO)=N1.Cl
InChIInChI=1S/C12H23N3O.ClH/c1-10(13)6-2-3-7-11-8-4-5-9-12(14-11)15-16;/h2-3,10-11,16H,4-9,13H2,1H3,(H,14,15);1H/b3-2+;
InChIKeyMUMQRZHBMXGCKA-SQQVDAMQSA-N
MW261.80 g/mol
LogP2.41
Rot. Bonds4

About N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride

N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride (PubChem CID 90847888) has the molecular formula C12H24ClN3O and a molecular weight of 261.80 g/mol. Its IUPAC name is N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride.

Molecular Properties

Compound NameN-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride
PubChem CID90847888
Molecular FormulaC12H24ClN3O
Molecular Weight261.80 g/mol
Exact Mass261.16
IUPAC NameN-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride
SMILESCC(N)C/C=C/CC1CCCCC(NO)=N1.Cl
InChIInChI=1S/C12H23N3O.ClH/c1-10(13)6-2-3-7-11-8-4-5-9-12(14-11)15-16;/h2-3,10-11,16H,4-9,13H2,1H3,(H,14,15);1H/b3-2+;
InChIKeyMUMQRZHBMXGCKA-SQQVDAMQSA-N
XLogP2.41
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride with MolForge

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Related Compounds

((E)-7-But-2-enyl)-azepan-(2Z)-ylideneamine
CID 10012278
2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 18340016
N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine
CID 18340019
N-(2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)hydroxylamine
CID 23378576
N-[(2R)-2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine
CID 59908783
(2S)-2-[(E,5R)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908785
(2S)-2-[(Z,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908787
2-[(Z)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908788
(2R)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908794
(2S)-2-[(E,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908805
(2S)-2-[(Z,5R)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908809
(2R)-2-[(Z,5S)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908810

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride?
The IUPAC name of N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride (CID 90847888) is N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride.
What is the SMILES notation for N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride?
The canonical SMILES for N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride is CC(N)C/C=C/CC1CCCCC(NO)=N1.Cl.
What is the InChIKey of N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride?
The InChIKey is MUMQRZHBMXGCKA-SQQVDAMQSA-N. The full InChI is InChI=1S/C12H23N3O.ClH/c1-10(13)6-2-3-7-11-8-4-5-9-12(14-11)15-16;/h2-3,10-11,16H,4-9,13H2,1H3,(H,14,15);1H/b3-2+;.
What are the key properties of N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride?
N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride has a molecular weight of 261.80 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]hydroxylamine;hydrochloride is sourced from PubChem (CID 90847888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).