N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C26H45ClN2O — CID 13012135

IUPACN-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCCCCCCCCCCCCOc1ccc(C(C)NC2=NCCCCC2)cc1.Cl
InChIInChI=1S/C26H44N2O.ClH/c1-3-4-5-6-7-8-9-10-11-15-22-29-25-19-17-24(18-20-25)23(2)28-26-16-13-12-14-21-27-26;/h17-20,23H,3-16,21-22H2,1-2H3,(H,27,28);1H
InChIKeyGTDHRSBIQRVRPC-UHFFFAOYSA-N
MW437.11 g/mol
LogP8.03
Rot. Bonds14

About N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 13012135) has the molecular formula C26H45ClN2O and a molecular weight of 437.11 g/mol. Its IUPAC name is N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID13012135
Molecular FormulaC26H45ClN2O
Molecular Weight437.11 g/mol
Exact Mass436.32
IUPAC NameN-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCCCCCCCCCCCCOc1ccc(C(C)NC2=NCCCCC2)cc1.Cl
InChIInChI=1S/C26H44N2O.ClH/c1-3-4-5-6-7-8-9-10-11-15-22-29-25-19-17-24(18-20-25)23(2)28-26-16-13-12-14-21-27-26;/h17-20,23H,3-16,21-22H2,1-2H3,(H,27,28);1H
InChIKeyGTDHRSBIQRVRPC-UHFFFAOYSA-N
XLogP8.03
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.11
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 13012135) is N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is CCCCCCCCCCCCOc1ccc(C(C)NC2=NCCCCC2)cc1.Cl.
What is the InChIKey of N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is GTDHRSBIQRVRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O.ClH/c1-3-4-5-6-7-8-9-10-11-15-22-29-25-19-17-24(18-20-25)23(2)28-26-16-13-12-14-21-27-26;/h17-20,23H,3-16,21-22H2,1-2H3,(H,27,28);1H.
What are the key properties of N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 437.11 g/mol, XLogP of 8.03, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-dodecoxyphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 13012135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).