N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

C19H31N3O — CID 166382187

IUPACN-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCCCCCCOc1cc(C)ccc1CNC1=NCCCCN1
InChIInChI=1S/C19H31N3O/c1-3-4-5-8-13-23-18-14-16(2)9-10-17(18)15-22-19-20-11-6-7-12-21-19/h9-10,14H,3-8,11-13,15H2,1-2H3,(H2,20,21,22)
InChIKeyWBVUQDKCCPDLPI-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.78
Rot. Bonds8

About N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (PubChem CID 166382187) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.

Molecular Properties

Compound NameN-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
PubChem CID166382187
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC NameN-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCCCCCCOc1cc(C)ccc1CNC1=NCCCCN1
InChIInChI=1S/C19H31N3O/c1-3-4-5-8-13-23-18-14-16(2)9-10-17(18)15-22-19-20-11-6-7-12-21-19/h9-10,14H,3-8,11-13,15H2,1-2H3,(H2,20,21,22)
InChIKeyWBVUQDKCCPDLPI-UHFFFAOYSA-N
XLogP3.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(2-hexoxy-4-methylphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 166382170
6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine
CID 167835773
N-[(2-hexoxy-4-methylphenyl)methyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine
CID 166382202
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110915673
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112673
5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 166382161
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914310
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112672
7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one
CID 166382150
7-fluoro-N-[(4-methyl-2-pentoxyphenyl)methyl]quinolin-2-amine
CID 166247536
N-[(2-ethoxy-4-methylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120971604
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112951

Frequently Asked Questions

What is the IUPAC name of N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The IUPAC name of N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (CID 166382187) is N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.
What is the SMILES notation for N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The canonical SMILES for N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is CCCCCCOc1cc(C)ccc1CNC1=NCCCCN1.
What is the InChIKey of N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The InChIKey is WBVUQDKCCPDLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-3-4-5-8-13-23-18-14-16(2)9-10-17(18)15-22-19-20-11-6-7-12-21-19/h9-10,14H,3-8,11-13,15H2,1-2H3,(H2,20,21,22).
What are the key properties of N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine has a molecular weight of 317.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is sourced from PubChem (CID 166382187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).