2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline

C24H30N4 — CID 171097043

IUPAC2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline
SMILESC=C(Nc1ccccc1[C@H](NC(=C)C1CC1)c1ccc(CN)cc1)C1CNC1
InChIInChI=1S/C24H30N4/c1-16(19-11-12-19)28-24(20-9-7-18(13-25)8-10-20)22-5-3-4-6-23(22)27-17(2)21-14-26-15-21/h3-10,19,21,24,26-28H,1-2,11-15,25H2/t24-/m1/s1
InChIKeyJWDGDMARAAGGSF-XMMPIXPASA-N
MW374.53 g/mol
LogP3.89
Rot. Bonds9

About 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline

2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline (PubChem CID 171097043) has the molecular formula C24H30N4 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline.

Molecular Properties

Compound Name2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline
PubChem CID171097043
Molecular FormulaC24H30N4
Molecular Weight374.53 g/mol
Exact Mass374.25
IUPAC Name2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline
SMILESC=C(Nc1ccccc1[C@H](NC(=C)C1CC1)c1ccc(CN)cc1)C1CNC1
InChIInChI=1S/C24H30N4/c1-16(19-11-12-19)28-24(20-9-7-18(13-25)8-10-20)22-5-3-4-6-23(22)27-17(2)21-14-26-15-21/h3-10,19,21,24,26-28H,1-2,11-15,25H2/t24-/m1/s1
InChIKeyJWDGDMARAAGGSF-XMMPIXPASA-N
XLogP3.89
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline?
The IUPAC name of 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline (CID 171097043) is 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline.
What is the SMILES notation for 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline?
The canonical SMILES for 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline is C=C(Nc1ccccc1[C@H](NC(=C)C1CC1)c1ccc(CN)cc1)C1CNC1.
What is the InChIKey of 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline?
The InChIKey is JWDGDMARAAGGSF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30N4/c1-16(19-11-12-19)28-24(20-9-7-18(13-25)8-10-20)22-5-3-4-6-23(22)27-17(2)21-14-26-15-21/h3-10,19,21,24,26-28H,1-2,11-15,25H2/t24-/m1/s1.
What are the key properties of 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline?
2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline has a molecular weight of 374.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[4-(aminomethyl)phenyl]-(1-cyclopropylethenylamino)methyl]-N-[1-(azetidin-3-yl)ethenyl]aniline is sourced from PubChem (CID 171097043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).