3-[(1-tert-butylcyclopropyl)methyl]aniline

C14H21N — CID 67957759

IUPAC3-[(1-tert-butylcyclopropyl)methyl]aniline
SMILESCC(C)(C)C1(Cc2cccc(N)c2)CC1
InChIInChI=1S/C14H21N/c1-13(2,3)14(7-8-14)10-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10,15H2,1-3H3
InChIKeyYUYNOYPRSNGBPD-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.64
Rot. Bonds2

About 3-[(1-tert-butylcyclopropyl)methyl]aniline

3-[(1-tert-butylcyclopropyl)methyl]aniline (PubChem CID 67957759) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 3-[(1-tert-butylcyclopropyl)methyl]aniline.

Molecular Properties

Compound Name3-[(1-tert-butylcyclopropyl)methyl]aniline
PubChem CID67957759
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name3-[(1-tert-butylcyclopropyl)methyl]aniline
SMILESCC(C)(C)C1(Cc2cccc(N)c2)CC1
InChIInChI=1S/C14H21N/c1-13(2,3)14(7-8-14)10-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10,15H2,1-3H3
InChIKeyYUYNOYPRSNGBPD-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butylcyclopropyl)methyl]aniline?
The IUPAC name of 3-[(1-tert-butylcyclopropyl)methyl]aniline (CID 67957759) is 3-[(1-tert-butylcyclopropyl)methyl]aniline.
What is the SMILES notation for 3-[(1-tert-butylcyclopropyl)methyl]aniline?
The canonical SMILES for 3-[(1-tert-butylcyclopropyl)methyl]aniline is CC(C)(C)C1(Cc2cccc(N)c2)CC1.
What is the InChIKey of 3-[(1-tert-butylcyclopropyl)methyl]aniline?
The InChIKey is YUYNOYPRSNGBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-13(2,3)14(7-8-14)10-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10,15H2,1-3H3.
What are the key properties of 3-[(1-tert-butylcyclopropyl)methyl]aniline?
3-[(1-tert-butylcyclopropyl)methyl]aniline has a molecular weight of 203.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butylcyclopropyl)methyl]aniline is sourced from PubChem (CID 67957759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).