N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine

C18H30N6O — CID 12797468

IUPACN-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine
SMILESCCCCCCNCc1cccc(OCCCNc2nnnn2C)c1
InChIInChI=1S/C18H30N6O/c1-3-4-5-6-11-19-15-16-9-7-10-17(14-16)25-13-8-12-20-18-21-22-23-24(18)2/h7,9-10,14,19H,3-6,8,11-13,15H2,1-2H3,(H,20,21,23)
InChIKeyZDZDHODPFAIGRQ-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.76
Rot. Bonds13

About N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine

N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine (PubChem CID 12797468) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine
PubChem CID12797468
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC NameN-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine
SMILESCCCCCCNCc1cccc(OCCCNc2nnnn2C)c1
InChIInChI=1S/C18H30N6O/c1-3-4-5-6-11-19-15-16-9-7-10-17(14-16)25-13-8-12-20-18-21-22-23-24(18)2/h7,9-10,14,19H,3-6,8,11-13,15H2,1-2H3,(H,20,21,23)
InChIKeyZDZDHODPFAIGRQ-UHFFFAOYSA-N
XLogP2.76
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
2-[[3-[3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)amino]propoxy]phenyl]methylamino]-N-decylacetamide
CID 70484422
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493
3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
CID 54848865
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
CID 115639219
N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 60957364
5-[3-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62227082
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine?
The IUPAC name of N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine (CID 12797468) is N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine.
What is the SMILES notation for N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine?
The canonical SMILES for N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine is CCCCCCNCc1cccc(OCCCNc2nnnn2C)c1.
What is the InChIKey of N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine?
The InChIKey is ZDZDHODPFAIGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-3-4-5-6-11-19-15-16-9-7-10-17(14-16)25-13-8-12-20-18-21-22-23-24(18)2/h7,9-10,14,19H,3-6,8,11-13,15H2,1-2H3,(H,20,21,23).
What are the key properties of N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine?
N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine has a molecular weight of 346.48 g/mol, XLogP of 2.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(hexylamino)methyl]phenoxy]propyl]-1-methyltetrazol-5-amine is sourced from PubChem (CID 12797468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).