N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide

C16H33N3 — CID 123959851

IUPACN-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide
SMILESCCC/N=C(/N/C(C)=C/C(CC)(CC)CN)C(C)C
InChIInChI=1S/C16H33N3/c1-7-10-18-15(13(4)5)19-14(6)11-16(8-2,9-3)12-17/h11,13H,7-10,12,17H2,1-6H3,(H,18,19)/b14-11+
InChIKeySTMBGYDWXCNIAT-SDNWHVSQSA-N
MW267.46 g/mol
LogP3.71
Rot. Bonds8

About N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide

N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide (PubChem CID 123959851) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide.

Molecular Properties

Compound NameN-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide
PubChem CID123959851
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC NameN-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide
SMILESCCC/N=C(/N/C(C)=C/C(CC)(CC)CN)C(C)C
InChIInChI=1S/C16H33N3/c1-7-10-18-15(13(4)5)19-14(6)11-16(8-2,9-3)12-17/h11,13H,7-10,12,17H2,1-6H3,(H,18,19)/b14-11+
InChIKeySTMBGYDWXCNIAT-SDNWHVSQSA-N
XLogP3.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 20692444
2-[2-(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)ethyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 22886478
N,4,4,6-tetramethyl-1,3-dihydropyridin-2-imine
CID 135601357
3-ethyl-N,4,6-trimethyl-3,4-dihydro-1H-pyridin-2-imine
CID 137119405
N-[(1Z,5E)-3-ethyl-3-methyl-1-(propylamino)octa-1,5-dien-2-yl]-N'-methylethanimidamide
CID 139314352
6-methyl-N-(2-methylpropyl)-3,4-dihydro-1H-pyridin-2-imine
CID 156227203
7-Ethyl-5-methyl-2,5-dipropyl-1,4-dihydro-1,3-diazepine
CID 164856300
N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide
CID 143053469

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide?
The IUPAC name of N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide (CID 123959851) is N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide.
What is the SMILES notation for N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide?
The canonical SMILES for N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide is CCC/N=C(/N/C(C)=C/C(CC)(CC)CN)C(C)C.
What is the InChIKey of N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide?
The InChIKey is STMBGYDWXCNIAT-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H33N3/c1-7-10-18-15(13(4)5)19-14(6)11-16(8-2,9-3)12-17/h11,13H,7-10,12,17H2,1-6H3,(H,18,19)/b14-11+.
What are the key properties of N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide?
N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide has a molecular weight of 267.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide is sourced from PubChem (CID 123959851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).