N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide

C16H26ClNO — CID 81095480

IUPACN-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide
SMILESCC(C)N(CCCl)C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H26ClNO/c1-10(2)18(4-3-17)16(19)15-13-6-11-5-12(8-13)9-14(15)7-11/h10-15H,3-9H2,1-2H3
InChIKeyBPRKYSDYBZALDW-UHFFFAOYSA-N
MW283.84 g/mol
LogP3.53
Rot. Bonds4

About N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide

N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide (PubChem CID 81095480) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide
PubChem CID81095480
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC NameN-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide
SMILESCC(C)N(CCCl)C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H26ClNO/c1-10(2)18(4-3-17)16(19)15-13-6-11-5-12(8-13)9-14(15)7-11/h10-15H,3-9H2,1-2H3
InChIKeyBPRKYSDYBZALDW-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 53.53
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-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide (CID 81095480) is N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide is CC(C)N(CCCl)C(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide?
The InChIKey is BPRKYSDYBZALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-10(2)18(4-3-17)16(19)15-13-6-11-5-12(8-13)9-14(15)7-11/h10-15H,3-9H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide?
N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide has a molecular weight of 283.84 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-propan-2-yladamantane-2-carboxamide is sourced from PubChem (CID 81095480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).