N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide

C18H30ClNO — CID 106354648

IUPACN-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide
SMILESCC(C)C(CCCl)NC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C18H30ClNO/c1-12(2)15(4-5-19)20-16(21)18-9-13-6-14(10-18)8-17(3,7-13)11-18/h12-15H,4-11H2,1-3H3,(H,20,21)
InChIKeyALGWBMVDZFQYNZ-UHFFFAOYSA-N
MW311.90 g/mol
LogP4.36
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide

N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide (PubChem CID 106354648) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide
PubChem CID106354648
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide
SMILESCC(C)C(CCCl)NC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C18H30ClNO/c1-12(2)15(4-5-19)20-16(21)18-9-13-6-14(10-18)8-17(3,7-13)11-18/h12-15H,4-11H2,1-3H3,(H,20,21)
InChIKeyALGWBMVDZFQYNZ-UHFFFAOYSA-N
XLogP4.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide (CID 106354648) is N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide is CC(C)C(CCCl)NC(=O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide?
The InChIKey is ALGWBMVDZFQYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-12(2)15(4-5-19)20-16(21)18-9-13-6-14(10-18)8-17(3,7-13)11-18/h12-15H,4-11H2,1-3H3,(H,20,21).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide?
N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide has a molecular weight of 311.90 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-3-methyladamantane-1-carboxamide is sourced from PubChem (CID 106354648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).