2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde

C16H25F2N3O — CID 87891885

IUPAC2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde
SMILESNC12CC3CC(C1)CC(NC(C=O)N1CCC(F)(F)C1)(C3)C2
InChIInChI=1S/C16H25F2N3O/c17-16(18)1-2-21(10-16)13(8-22)20-15-6-11-3-12(7-15)5-14(19,4-11)9-15/h8,11-13,20H,1-7,9-10,19H2
InChIKeyDJIMKJQPGTVZJZ-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.49
Rot. Bonds4

About 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde

2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde (PubChem CID 87891885) has the molecular formula C16H25F2N3O and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde
PubChem CID87891885
Molecular FormulaC16H25F2N3O
Molecular Weight313.39 g/mol
Exact Mass313.20
IUPAC Name2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde
SMILESNC12CC3CC(C1)CC(NC(C=O)N1CCC(F)(F)C1)(C3)C2
InChIInChI=1S/C16H25F2N3O/c17-16(18)1-2-21(10-16)13(8-22)20-15-6-11-3-12(7-15)5-14(19,4-11)9-15/h8,11-13,20H,1-7,9-10,19H2
InChIKeyDJIMKJQPGTVZJZ-UHFFFAOYSA-N
XLogP1.49
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-1-adamantyl)-2,2-difluorocyclopropane-1-carboxamide
CID 68619900
1-(3-amino-1-adamantyl)ethanethiol
CID 175972280
3-aminoadamantane-1-carboxamide
CID 67083536
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
(5S,7S)-3-[(5S,7S)-3-amino-1-adamantyl]adamantan-1-amine
CID 56845538
2-(1-adamantyl)-2-fluoroacetaldehyde
CID 72750705
N-(3-amino-1-adamantyl)benzamide
CID 67481027
N-(3-amino-1-adamantyl)-6-fluoropyridine-2-carboxamide
CID 67480683
(5S,7R)-3-(propan-2-ylamino)adamantan-1-ol
CID 159589364
N-[(5S,7R)-3-amino-1-adamantyl]-6-phenylpyridine-3-carboxamide
CID 175969711
(5S,7R)-3-chloroadamantan-1-amine
CID 24721241
(5S,7R)-3-bromoadamantan-1-amine
CID 97466147

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde?
The IUPAC name of 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde (CID 87891885) is 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde?
The canonical SMILES for 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde is NC12CC3CC(C1)CC(NC(C=O)N1CCC(F)(F)C1)(C3)C2.
What is the InChIKey of 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde?
The InChIKey is DJIMKJQPGTVZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O/c17-16(18)1-2-21(10-16)13(8-22)20-15-6-11-3-12(7-15)5-14(19,4-11)9-15/h8,11-13,20H,1-7,9-10,19H2.
What are the key properties of 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde?
2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde has a molecular weight of 313.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-1-adamantyl)amino]-2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde is sourced from PubChem (CID 87891885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).