N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine

C14H22N6 — CID 107444969

IUPACN'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine
SMILESCn1nnnc1-c1cccc(NCCNC(C)(C)C)c1
InChIInChI=1S/C14H22N6/c1-14(2,3)16-9-8-15-12-7-5-6-11(10-12)13-17-18-19-20(13)4/h5-7,10,15-16H,8-9H2,1-4H3
InChIKeyVWCRCAZJKLFFKE-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.68
Rot. Bonds5

About N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine

N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine (PubChem CID 107444969) has the molecular formula C14H22N6 and a molecular weight of 274.37 g/mol. Its IUPAC name is N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine
PubChem CID107444969
Molecular FormulaC14H22N6
Molecular Weight274.37 g/mol
Exact Mass274.19
IUPAC NameN'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine
SMILESCn1nnnc1-c1cccc(NCCNC(C)(C)C)c1
InChIInChI=1S/C14H22N6/c1-14(2,3)16-9-8-15-12-7-5-6-11(10-12)13-17-18-19-20(13)4/h5-7,10,15-16H,8-9H2,1-4H3
InChIKeyVWCRCAZJKLFFKE-UHFFFAOYSA-N
XLogP1.68
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-3-(1-methyltetrazol-5-yl)aniline
CID 43687184
N-[(4-methylphenyl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 43687122
3-(1-methyltetrazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55248719
N-(2-methylpentyl)-3-(1-methyltetrazol-5-yl)aniline
CID 43687104
N-[(1-methylimidazol-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 62357094
N-(3-methoxy-2-methylpropyl)-3-(1-methyltetrazol-5-yl)aniline
CID 116500940
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 43687182
N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 102832323
3-amino-3-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
CID 64684421
1-methyl-5-(3-methylphenyl)tetrazole
CID 23384026
1-bromo-N-[3-(1-methyltetrazol-5-yl)phenyl]methanesulfonamide
CID 83092605
2-[(2-methylpropan-2-yl)oxy]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 115949897

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine (CID 107444969) is N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine is Cn1nnnc1-c1cccc(NCCNC(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine?
The InChIKey is VWCRCAZJKLFFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6/c1-14(2,3)16-9-8-15-12-7-5-6-11(10-12)13-17-18-19-20(13)4/h5-7,10,15-16H,8-9H2,1-4H3.
What are the key properties of N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine?
N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine has a molecular weight of 274.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 107444969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).