N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline

C14H22N2 — CID 115629178

IUPACN,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline
SMILESC/C=C/CCNCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H22N2/c1-4-5-6-11-15-12-13-7-9-14(10-8-13)16(2)3/h4-5,7-10,15H,6,11-12H2,1-3H3/b5-4+
InChIKeyNXAQDOPXXJODNQ-SNAWJCMRSA-N
MW218.34 g/mol
LogP2.81
Rot. Bonds6

About N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline

N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline (PubChem CID 115629178) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline
PubChem CID115629178
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC NameN,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline
SMILESC/C=C/CCNCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H22N2/c1-4-5-6-11-15-12-13-7-9-14(10-8-13)16(2)3/h4-5,7-10,15H,6,11-12H2,1-3H3/b5-4+
InChIKeyNXAQDOPXXJODNQ-SNAWJCMRSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
(E)-N-[(4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629053
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
(E)-N-[(4-ethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629115
N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 79039488
(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 113236609
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
(E)-N-[(4-morpholin-4-ylphenyl)methyl]pent-3-en-1-amine
CID 115629182
4-[[2-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylaniline;dihydrochloride
CID 17123265
4-[(3-methoxypropylamino)methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207022
[4-[4-[(pent-3-enylamino)methyl]phenyl]phenyl]-phenylmethanone
CID 67853321
4-[(3,3-diphenylpropylamino)methyl]-N,N-dimethylaniline
CID 162662144

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline (CID 115629178) is N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline is C/C=C/CCNCc1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline?
The InChIKey is NXAQDOPXXJODNQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22N2/c1-4-5-6-11-15-12-13-7-9-14(10-8-13)16(2)3/h4-5,7-10,15H,6,11-12H2,1-3H3/b5-4+.
What are the key properties of N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline?
N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline has a molecular weight of 218.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline is sourced from PubChem (CID 115629178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).