N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline

C17H25FN2 — CID 64520411

IUPACN-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(N(CC2CC2)C2CC2)c(F)c1
InChIInChI=1S/C17H25FN2/c1-12(2)19-10-14-5-8-17(16(18)9-14)20(15-6-7-15)11-13-3-4-13/h5,8-9,12-13,15,19H,3-4,6-7,10-11H2,1-2H3
InChIKeyYNWLQJQNHWCVHK-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.70
Rot. Bonds7

About N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline

N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 64520411) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
PubChem CID64520411
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC NameN-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(N(CC2CC2)C2CC2)c(F)c1
InChIInChI=1S/C17H25FN2/c1-12(2)19-10-14-5-8-17(16(18)9-14)20(15-6-7-15)11-13-3-4-13/h5,8-9,12-13,15,19H,3-4,6-7,10-11H2,1-2H3
InChIKeyYNWLQJQNHWCVHK-UHFFFAOYSA-N
XLogP3.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline (CID 64520411) is N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline is CC(C)NCc1ccc(N(CC2CC2)C2CC2)c(F)c1.
What is the InChIKey of N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is YNWLQJQNHWCVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c1-12(2)19-10-14-5-8-17(16(18)9-14)20(15-6-7-15)11-13-3-4-13/h5,8-9,12-13,15,19H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline?
N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 276.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 64520411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).