N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride

C16H27ClN2OS — CID 53297740

IUPACN,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride
SMILESCCN(CC)CCCO/N=C1/CCCCc2sccc21.Cl
InChIInChI=1S/C16H26N2OS.ClH/c1-3-18(4-2)11-7-12-19-17-15-8-5-6-9-16-14(15)10-13-20-16;/h10,13H,3-9,11-12H2,1-2H3;1H/b17-15-;
InChIKeyYLNYHAJJDBKHKF-NYDCQJDFSA-N
MW330.93 g/mol
LogP4.35
Rot. Bonds7

About N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride

N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride (PubChem CID 53297740) has the molecular formula C16H27ClN2OS and a molecular weight of 330.93 g/mol. Its IUPAC name is N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride
PubChem CID53297740
Molecular FormulaC16H27ClN2OS
Molecular Weight330.93 g/mol
Exact Mass330.15
IUPAC NameN,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride
SMILESCCN(CC)CCCO/N=C1/CCCCc2sccc21.Cl
InChIInChI=1S/C16H26N2OS.ClH/c1-3-18(4-2)11-7-12-19-17-15-8-5-6-9-16-14(15)10-13-20-16;/h10,13H,3-9,11-12H2,1-2H3;1H/b17-15-;
InChIKeyYLNYHAJJDBKHKF-NYDCQJDFSA-N
XLogP4.35
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.93
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride?
The IUPAC name of N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride (CID 53297740) is N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride is CCN(CC)CCCO/N=C1/CCCCc2sccc21.Cl.
What is the InChIKey of N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride?
The InChIKey is YLNYHAJJDBKHKF-NYDCQJDFSA-N. The full InChI is InChI=1S/C16H26N2OS.ClH/c1-3-18(4-2)11-7-12-19-17-15-8-5-6-9-16-14(15)10-13-20-16;/h10,13H,3-9,11-12H2,1-2H3;1H/b17-15-;.
What are the key properties of N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride?
N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride has a molecular weight of 330.93 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 53297740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).