N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine

C17H29N — CID 105004462

IUPACN,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine
SMILESCNC(C=C(C)C)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C17H29N/c1-12(2)5-15(18-4)17-9-13-6-14(10-17)8-16(3,7-13)11-17/h5,13-15,18H,6-11H2,1-4H3
InChIKeyYFJXAEGWJUAYOP-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.15
Rot. Bonds3

About N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine

N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine (PubChem CID 105004462) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine
PubChem CID105004462
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC NameN,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine
SMILESCNC(C=C(C)C)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C17H29N/c1-12(2)5-15(18-4)17-9-13-6-14(10-17)8-16(3,7-13)11-17/h5,13-15,18H,6-11H2,1-4H3
InChIKeyYFJXAEGWJUAYOP-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-1-adamantyl)prop-2-enylhydrazine
CID 105318044
N-methyl-1-(3-methyl-1-adamantyl)pent-4-en-1-amine
CID 104987277
N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine
CID 115848150
N,5-dimethyl-1-(3-methyl-1-adamantyl)hexan-1-amine
CID 105028573
(2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid
CID 129418689
N-methyl-1-(3-methyl-1-adamantyl)hex-4-yn-1-amine
CID 105037117
1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine
CID 79987172
1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol
CID 115821585
(3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol
CID 114979753
1-(3-methyl-1-adamantyl)butan-1-amine
CID 115778291
N-methyl-1-(3-methyl-1-adamantyl)-3-(oxolan-2-yl)propan-1-amine
CID 104993529
[cyclohexyl-(3-methyl-1-adamantyl)methyl]hydrazine
CID 105282078

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine?
The IUPAC name of N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine (CID 105004462) is N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine.
What is the SMILES notation for N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine?
The canonical SMILES for N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine is CNC(C=C(C)C)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine?
The InChIKey is YFJXAEGWJUAYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-12(2)5-15(18-4)17-9-13-6-14(10-17)8-16(3,7-13)11-17/h5,13-15,18H,6-11H2,1-4H3.
What are the key properties of N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine?
N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-(3-methyl-1-adamantyl)but-2-en-1-amine is sourced from PubChem (CID 105004462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).