N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane

C12H23N — CID 144703762

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane
SMILESCC.CC(C)NCC1=CCCC=C1
InChIInChI=1S/C10H17N.C2H6/c1-9(2)11-8-10-6-4-3-5-7-10;1-2/h4,6-7,9,11H,3,5,8H2,1-2H3;1-2H3
InChIKeyDFTNDOSAXMLWLS-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.29
Rot. Bonds3

About N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane

N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane (PubChem CID 144703762) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane
PubChem CID144703762
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane
SMILESCC.CC(C)NCC1=CCCC=C1
InChIInChI=1S/C10H17N.C2H6/c1-9(2)11-8-10-6-4-3-5-7-10;1-2/h4,6-7,9,11H,3,5,8H2,1-2H3;1-2H3
InChIKeyDFTNDOSAXMLWLS-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
CID 144910636
2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
CID 145230170
cyclohexa-1,5-dien-1-ylmethylbenzene;ethane
CID 143782404
1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one
CID 144778052
ethane;2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 177240171
2-cyclohexa-1,5-dien-1-ylethanethiol
CID 143709620
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
(1R)-N-benzyl-1-cyclohexa-1,5-dien-1-ylethanamine
CID 142348400
N-(cyclohepten-1-ylmethyl)propan-2-amine
CID 106653004
2-(2-bromoethoxymethyl)cyclohexa-1,3-diene
CID 144572735
ethane;2-methylcyclohexa-1,3-diene;propane
CID 144716952
1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpiperazine;methane
CID 143054399

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane (CID 144703762) is N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane is CC.CC(C)NCC1=CCCC=C1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane?
The InChIKey is DFTNDOSAXMLWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C2H6/c1-9(2)11-8-10-6-4-3-5-7-10;1-2/h4,6-7,9,11H,3,5,8H2,1-2H3;1-2H3.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane?
N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane has a molecular weight of 181.32 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane is sourced from PubChem (CID 144703762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).