N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide

C17H28ClNO — CID 81096415

IUPACN-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide
SMILESCC(C)N(CCCCl)C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28ClNO/c1-11(2)19(5-3-4-18)17(20)16-14-7-12-6-13(9-14)10-15(16)8-12/h11-16H,3-10H2,1-2H3
InChIKeyAISQYEUQATXDML-UHFFFAOYSA-N
MW297.87 g/mol
LogP3.92
Rot. Bonds5

About N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide

N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide (PubChem CID 81096415) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide
PubChem CID81096415
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide
SMILESCC(C)N(CCCCl)C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28ClNO/c1-11(2)19(5-3-4-18)17(20)16-14-7-12-6-13(9-14)10-15(16)8-12/h11-16H,3-10H2,1-2H3
InChIKeyAISQYEUQATXDML-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide?
The IUPAC name of N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide (CID 81096415) is N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide is CC(C)N(CCCCl)C(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide?
The InChIKey is AISQYEUQATXDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-11(2)19(5-3-4-18)17(20)16-14-7-12-6-13(9-14)10-15(16)8-12/h11-16H,3-10H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide?
N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide has a molecular weight of 297.87 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-propan-2-yladamantane-2-carboxamide is sourced from PubChem (CID 81096415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).