N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

C17H22ClNO — CID 114305529

IUPACN-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESCC(C)C(CCl)NC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H22ClNO/c1-10(2)14(9-18)19-17(20)16-13-8-7-11-5-3-4-6-12(11)15(13)16/h3-6,10,13-16H,7-9H2,1-2H3,(H,19,20)
InChIKeyRATFMWJZWNYXHZ-UHFFFAOYSA-N
MW291.82 g/mol
LogP3.34
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (PubChem CID 114305529) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
PubChem CID114305529
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESCC(C)C(CCl)NC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H22ClNO/c1-10(2)14(9-18)19-17(20)16-13-8-7-11-5-3-4-6-12(11)15(13)16/h3-6,10,13-16H,7-9H2,1-2H3,(H,19,20)
InChIKeyRATFMWJZWNYXHZ-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-4-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106355224
N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114316551
N-(5-chloro-4-methylpentyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106157071
N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 104981049
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106156667
N-(1-hydroxy-3-methoxypropan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106183853
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2,4-dimethylpentan-1-one
CID 114285008
N-[2-(2-chloroethoxy)ethyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114297799
N-[3-(2-chloroethoxy)propyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106306965
N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106169448
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
CID 114962262
N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 107848547

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (CID 114305529) is N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is CC(C)C(CCl)NC(=O)C1C2CCc3ccccc3C21.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The InChIKey is RATFMWJZWNYXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-10(2)14(9-18)19-17(20)16-13-8-7-11-5-3-4-6-12(11)15(13)16/h3-6,10,13-16H,7-9H2,1-2H3,(H,19,20).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide has a molecular weight of 291.82 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is sourced from PubChem (CID 114305529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).